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

C29H27ClN2O4 — CID 67307651

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

methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate (PubChem CID 67307651) has the molecular formula C29H27ClN2O4 and a molecular weight of 503.00 g/mol. Its IUPAC name is methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 67307651
• Molecular Formula: C29H27ClN2O4
• Molecular Weight: 503.00 g/mol
• Exact Mass: 502.17
• IUPAC Name: methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCCC(N2Cc3ccc(-c4ccc(NC(=O)c5cccc(Cl)c5)cc4)cc3C2=O)C1
• InChI: InChI=1S/C29H27ClN2O4/c1-36-29(35)21-5-3-7-25(15-21)32-17-22-9-8-19(16-26(22)28(32)34)18-10-12-24(13-11-18)31-27(33)20-4-2-6-23(30)14-20/h2,4,6,8-14,16,21,25H,3,5,7,15,17H2,1H3,(H,31,33)
• InChIKey: ZENZJGLFUWOVBV-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.00
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate (CID 67307651) is methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate is COC(=O)C1CCCC(N2Cc3ccc(-c4ccc(NC(=O)c5cccc(Cl)c5)cc4)cc3C2=O)C1.

What is the InChIKey of methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?

The InChIKey is ZENZJGLFUWOVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClN2O4/c1-36-29(35)21-5-3-7-25(15-21)32-17-22-9-8-19(16-26(22)28(32)34)18-10-12-24(13-11-18)31-27(33)20-4-2-6-23(30)14-20/h2,4,6,8-14,16,21,25H,3,5,7,15,17H2,1H3,(H,31,33).

What are the key properties of methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate?

methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate has a molecular weight of 503.00 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[5-[4-[(3-chlorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 67307651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).