4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

C28H25ClN2O4 — CID 67306391

IUPAC4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(C(=O)O)CC2)C3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClN2O4/c29-22-9-3-18(4-10-22)26(32)30-23-11-5-17(6-12-23)20-1-2-21-16-31(27(33)25(21)15-20)24-13-7-19(8-14-24)28(34)35/h1-6,9-12,15,19,24H,7-8,13-14,16H2,(H,30,32)(H,34,35)
InChIKeySAYBRZPXTPAVAK-UHFFFAOYSA-N
MW488.97 g/mol
LogP5.86
Rot. Bonds5

About 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid

4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67306391) has the molecular formula C28H25ClN2O4 and a molecular weight of 488.97 g/mol. Its IUPAC name is 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID67306391
Molecular FormulaC28H25ClN2O4
Molecular Weight488.97 g/mol
Exact Mass488.15
IUPAC Name4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(C(=O)O)CC2)C3)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H25ClN2O4/c29-22-9-3-18(4-10-22)26(32)30-23-11-5-17(6-12-23)20-1-2-21-16-31(27(33)25(21)15-20)24-13-7-19(8-14-24)28(34)35/h1-6,9-12,15,19,24H,7-8,13-14,16H2,(H,30,32)(H,34,35)
InChIKeySAYBRZPXTPAVAK-UHFFFAOYSA-N
XLogP5.86
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.97
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid (CID 67306391) is 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is O=C(Nc1ccc(-c2ccc3c(c2)C(=O)N(C2CCC(C(=O)O)CC2)C3)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is SAYBRZPXTPAVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O4/c29-22-9-3-18(4-10-22)26(32)30-23-11-5-17(6-12-23)20-1-2-21-16-31(27(33)25(21)15-20)24-13-7-19(8-14-24)28(34)35/h1-6,9-12,15,19,24H,7-8,13-14,16H2,(H,30,32)(H,34,35).
What are the key properties of 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid?
4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 488.97 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-[(4-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67306391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).