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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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).