3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid

C24H21ClO3 — CID 19926495

IUPAC3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C(CCc2ccccc2)CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClO3/c25-22-13-11-18(12-14-22)23(26)16-20(10-9-17-5-2-1-3-6-17)19-7-4-8-21(15-19)24(27)28/h1-8,11-15,20H,9-10,16H2,(H,27,28)
InChIKeyCIPMCIBYCSUQAI-UHFFFAOYSA-N
MW392.88 g/mol
LogP6.03
Rot. Bonds8

About 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid

3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid (PubChem CID 19926495) has the molecular formula C24H21ClO3 and a molecular weight of 392.88 g/mol. Its IUPAC name is 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
PubChem CID19926495
Molecular FormulaC24H21ClO3
Molecular Weight392.88 g/mol
Exact Mass392.12
IUPAC Name3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid
SMILESO=C(O)c1cccc(C(CCc2ccccc2)CC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H21ClO3/c25-22-13-11-18(12-14-22)23(26)16-20(10-9-17-5-2-1-3-6-17)19-7-4-8-21(15-19)24(27)28/h1-8,11-15,20H,9-10,16H2,(H,27,28)
InChIKeyCIPMCIBYCSUQAI-UHFFFAOYSA-N
XLogP6.03
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.88
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(4-chlorophenyl)-1,5-dioxo-5-(3,4,5-trimethoxyphenyl)pentan-3-yl]benzoic acid
CID 10458520
3-[1-(4-chlorophenyl)-5-(2,4-dimethoxyphenyl)-1,5-dioxopentan-3-yl]benzoic acid
CID 19926499
3-[(3S)-3-hydroxy-3-phenylpropyl]benzoic acid
CID 125468319
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(3R)-3,5-diphenylpentanoic acid
CID 821797
3-(4-chlorophenyl)-1-phenylpentan-1-one
CID 11391641
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
3-[3-[3-(dihydroxymethyl)phenyl]-1-hydroxypropyl]benzoic acid
CID 18682986
1-(4-chlorophenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 57258892
3-(1-chloro-2-phenylethyl)benzoic acid
CID 50887894
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid (CID 19926495) is 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid is O=C(O)c1cccc(C(CCc2ccccc2)CC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid?
The InChIKey is CIPMCIBYCSUQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClO3/c25-22-13-11-18(12-14-22)23(26)16-20(10-9-17-5-2-1-3-6-17)19-7-4-8-21(15-19)24(27)28/h1-8,11-15,20H,9-10,16H2,(H,27,28).
What are the key properties of 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid?
3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid has a molecular weight of 392.88 g/mol, XLogP of 6.03, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chlorophenyl)-1-oxo-5-phenylpentan-3-yl]benzoic acid is sourced from PubChem (CID 19926495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).