2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid

C26H22ClNO3 — CID 66799514

IUPAC2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO3/c27-24-11-9-19(14-23(24)26(30)31)17-5-3-4-16(12-17)18-8-10-22-20(13-18)15-28(25(22)29)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15H2,(H,30,31)
InChIKeyPPCUNFCLHSRGJB-UHFFFAOYSA-N
MW431.92 g/mol
LogP6.27
Rot. Bonds4

About 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid

2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid (PubChem CID 66799514) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid
PubChem CID66799514
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid
SMILESO=C(O)c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl
InChIInChI=1S/C26H22ClNO3/c27-24-11-9-19(14-23(24)26(30)31)17-5-3-4-16(12-17)18-8-10-22-20(13-18)15-28(25(22)29)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15H2,(H,30,31)
InChIKeyPPCUNFCLHSRGJB-UHFFFAOYSA-N
XLogP6.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-{2-[(2S)-2-[(3R)-3-[3-(4-chloro-2-methylphenyl)phenyl]-3-hydroxypropyl]-5-oxopyrrolidin-1-yl]ethyl}benzoic acid
CID 12137443
2-(2-Chloro-6-fluorobenzyl)-3-oxoisoindoline-4-carboxylic acid
CID 4715143
sodium 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoate
CID 71455504
2-(4-Chlorobenzyl)-3-(4-chlorophenyl)-3-hydroxyisoindolinone
CID 51349563
2-(4-(Aminomethyl)benzonitrile)-3-(4-chlorophenyl)-3-hydroxyisoindolin-1-one
CID 51349701
3-(4-Chlorophenyl)-3-hydroxy-2-phenethylisoindolin-1-one
CID 51349836
US9540357, example 16
CID 124170687
US9540357, example 34
CID 124170712
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
3-(4-Chlorophenyl)-2-ethyl-3-hydroxy-1-isoindolinone
CID 395642
3-(4-Chlorophenyl)-3-hydroxy-2-benzylisoindolin-1-one
CID 3608080
3-(4-Chlorophenyl)-3-hydroxy-2-propylisoindolin-1-one
CID 51349561

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid?
The IUPAC name of 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid (CID 66799514) is 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid is O=C(O)c1cc(-c2cccc(-c3ccc4c(c3)CN(C3CCCC3)C4=O)c2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid?
The InChIKey is PPCUNFCLHSRGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c27-24-11-9-19(14-23(24)26(30)31)17-5-3-4-16(12-17)18-8-10-22-20(13-18)15-28(25(22)29)21-6-1-2-7-21/h3-5,8-14,21H,1-2,6-7,15H2,(H,30,31).
What are the key properties of 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid?
2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid has a molecular weight of 431.92 g/mol, XLogP of 6.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[3-(2-cyclopentyl-1-oxo-3H-isoindol-5-yl)phenyl]benzoic acid is sourced from PubChem (CID 66799514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).