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M47

CAT: 0127-BUP24154-03Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP24154-03Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
890808-56-7
Synonyms
M-47
Purity
≥98%
Smiles
O=C (C=1OC2=CC=C3OC (C4=CC=C (Cl) C=C4) (C) CC (=O) C3=C2C1C) N5C=6C=CC=CC6CC5

Chemical Information

11-(4-chlorophenyl)-4-(2,3-dihydro-1H-indole-1-carbonyl)-3,11-dimethyl-5,10-dioxatricyclo(7.4.0.0,2,6)trideca-1,3,6,8-tetraen-13-one
CAS Number890808-56-7
PubChem CID23601714
IUPAC Name7-(4-chlorophenyl)-2-(2,3-dihydroindole-1-carbonyl)-1,7-dimethyl-8H-furo[3,2-f]chromen-9-one
Molecular FormulaC28H22ClNO4
Molecular Weight471.9
XLogP5.9
Topological Polar Surface Area59.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count34
Formal Charge0
Complexity812
SMILES
CC1=C(OC2=C1C3=C(C=C2)OC(CC3=O)(C)C4=CC=C(C=C4)Cl)C(=O)N5CCC6=CC=CC=C65
InChI
InChI=1S/C28H22ClNO4/c1-16-24-22(33-26(16)27(32)30-14-13-17-5-3-4-6-20(17)30)11-12-23-25(24)21(31)15-28(2,34-23)18-7-9-19(29)10-8-18/h3-12H,13-15H2,1-2H3
InChIKey
HUWLQJUHXIKAIW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 11-(4-chlorophenyl)-4-(2,3-dihydro-1H-indole-1-carbonyl)-3,11-dimethyl-5,10-dioxatricyclo(7.4.0.0,2,6)trideca-1,3,6,8-tetraen-13-one
CAS: 890808-56-7
CID: 23601714
Formula: C28H22ClNO4
MW: 471.9
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight471.9
XLogP35.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass471.1237359
Monoisotopic Mass471.1237359
Topological Polar Surface Area59.8 Ų
Heavy Atom Count34
Formal Charge0
Complexity812
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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