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DHODH-IN-23

CAT: 0607-BA7297-25Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0607-BA7297-25Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1346705-53-0
Form
A solid
Molecular Formula
C24H21ClFNO4
Molecular Weight
441.88
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Dhodh-IN-23
CAS Number1346705-53-0
PubChem CID70670132
IUPAC Name2-[[4-(3-butoxyphenyl)-2-chloro-6-fluorophenyl]carbamoyl]benzoic acid
Molecular FormulaC24H21ClFNO4
Molecular Weight441.9
XLogP5.9
Topological Polar Surface Area75.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Heavy Atom Count31
Formal Charge0
Complexity606
SMILES
CCCCOC1=CC=CC(=C1)C2=CC(=C(C(=C2)Cl)NC(=O)C3=CC=CC=C3C(=O)O)F
InChI
InChI=1S/C24H21ClFNO4/c1-2-3-11-31-17-8-6-7-15(12-17)16-13-20(25)22(21(26)14-16)27-23(28)18-9-4-5-10-19(18)24(29)30/h4-10,12-14H,2-3,11H2,1H3,(H,27,28)(H,29,30)
InChIKey
YETZVOVKXKTYRX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dhodh-IN-23
CAS: 1346705-53-0
CID: 70670132
Formula: C24H21ClFNO4
MW: 441.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight441.9
XLogP35.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count8
Exact Mass441.1143140
Monoisotopic Mass441.1143140
Topological Polar Surface Area75.6 Ų
Heavy Atom Count31
Formal Charge0
Complexity606
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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