Products for Research Use Only
RegisterLogin

ITD-1

CAT: 0926-JGC96846-03Size: 50 mgDry Ice: NoHazardous: No
Product image 1
1 / 1
CAT#:0926-JGC96846-03Size:50 mg
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
Quick Request Actions
CAS Number
1409968-46-2
Smiles
CCOC (=O) C1=C (NC2=C (C1C3=CC=C (C=C3) C4=CC=CC=C4) C (=O) CC (C2) (C) C) C
Molecular Formula
C27H29NO3
Molecular Weight
415.5 g/mol
Controlled
No

Chemical Information

(R)-ethyl 4-(biphenyl-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CAS Number1409968-46-2
PubChem CID71512661
IUPAC Nameethyl (4R)-2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
Molecular FormulaC27H29NO3
Molecular Weight415.5
XLogP5.3
Topological Polar Surface Area55.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count31
Formal Charge0
Complexity776
SMILES
CCOC(=O)C1=C(NC2=C([C@H]1C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C27H29NO3/c1-5-31-26(30)23-17(2)28-21-15-27(3,4)16-22(29)25(21)24(23)20-13-11-19(12-14-20)18-9-7-6-8-10-18/h6-14,24,28H,5,15-16H2,1-4H3/t24-/m0/s1
InChIKey
ULFUJLFTRWWLPO-DEOSSOPVSA-N
Chemical Structure
2D Structure
2D structure of (R)-ethyl 4-(biphenyl-4-yl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
CAS: 1409968-46-2
CID: 71512661
Formula: C27H29NO3
MW: 415.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight415.5
XLogP35.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass415.21474379
Monoisotopic Mass415.21474379
Topological Polar Surface Area55.4 Ų
Heavy Atom Count31
Formal Charge0
Complexity776
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
OF59775-011,1,1,1,1-Kestoheptaose
OK59466-011,1,1,1-Kestohexose
IFA69273-011-Iodobicyclo[1.1.1]pentane
DFA88480-011-Bromobicyclo[1.1.1]pentane
AAA918001,1,1-Trichloroacetone
FT77421-011,1,1-Trifluorobutane
FT78177-011,1,1-Trifluoronitroethane
OK32473-011,1,1-Kestopentaose
QEA91330-011,1'- (Bicyclo[1.1.1]pentane-1,3-diyl) diethanone
FB33678-011,1'-Bicyclo[1,1,1]pentane-1,3-dicarboxylic acid

Alternative Products

CatalogName
B5858-100ITD 1
T201672-01(+) -ITD-1
HY-12704-01ITD-1
MBS3841372-01(+)-ITD 1

Popular Products