4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid

C25H21ClO3 — CID 163556642

IUPAC4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid
SMILESO=C(Cc1cccc(-c2ccc(C3CC3)cc2)c1)Cc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C25H21ClO3/c26-22-10-11-24(25(28)29)21(14-22)15-23(27)13-16-2-1-3-20(12-16)19-8-6-18(7-9-19)17-4-5-17/h1-3,6-12,14,17H,4-5,13,15H2,(H,28,29)
InChIKeyFNPXFTKKDDTKCW-UHFFFAOYSA-N
MW404.89 g/mol
LogP5.94
Rot. Bonds7

About 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid

4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid (PubChem CID 163556642) has the molecular formula C25H21ClO3 and a molecular weight of 404.89 g/mol. Its IUPAC name is 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid
PubChem CID163556642
Molecular FormulaC25H21ClO3
Molecular Weight404.89 g/mol
Exact Mass404.12
IUPAC Name4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid
SMILESO=C(Cc1cccc(-c2ccc(C3CC3)cc2)c1)Cc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C25H21ClO3/c26-22-10-11-24(25(28)29)21(14-22)15-23(27)13-16-2-1-3-20(12-16)19-8-6-18(7-9-19)17-4-5-17/h1-3,6-12,14,17H,4-5,13,15H2,(H,28,29)
InChIKeyFNPXFTKKDDTKCW-UHFFFAOYSA-N
XLogP5.94
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.89
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid?
The IUPAC name of 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid (CID 163556642) is 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid.
What is the SMILES notation for 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid?
The canonical SMILES for 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid is O=C(Cc1cccc(-c2ccc(C3CC3)cc2)c1)Cc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid?
The InChIKey is FNPXFTKKDDTKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClO3/c26-22-10-11-24(25(28)29)21(14-22)15-23(27)13-16-2-1-3-20(12-16)19-8-6-18(7-9-19)17-4-5-17/h1-3,6-12,14,17H,4-5,13,15H2,(H,28,29).
What are the key properties of 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid?
4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid has a molecular weight of 404.89 g/mol, XLogP of 5.94, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[3-[3-(4-cyclopropylphenyl)phenyl]-2-oxopropyl]benzoic acid is sourced from PubChem (CID 163556642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).