2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

C35H33ClN2O6 — CID 19225263

About 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide

2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (PubChem CID 19225263) has the molecular formula C35H33ClN2O6 and a molecular weight of 613.11 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
• PubChem CID: 19225263
• Molecular Formula: C35H33ClN2O6
• Molecular Weight: 613.11 g/mol
• Exact Mass: 612.20
• IUPAC Name: 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide
• SMILES: COc1cc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1Cl
• InChI: InChI=1S/C35H33ClN2O6/c1-35(42)20-27(39)31(33(40)37-24-12-5-3-6-13-24)30(32(35)34(41)38-25-14-7-4-8-15-25)22-17-18-28(29(19-22)43-2)44-21-23-11-9-10-16-26(23)36/h3-19,30-32,42H,20-21H2,1-2H3,(H,37,40)(H,38,41)
• InChIKey: QLVPPCOBSRMWRM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.11
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide (CID 19225263) is 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is COc1cc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)ccc1OCc1ccccc1Cl.

What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

The InChIKey is QLVPPCOBSRMWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33ClN2O6/c1-35(42)20-27(39)31(33(40)37-24-12-5-3-6-13-24)30(32(35)34(41)38-25-14-7-4-8-15-25)22-17-18-28(29(19-22)43-2)44-21-23-11-9-10-16-26(23)36/h3-19,30-32,42H,20-21H2,1-2H3,(H,37,40)(H,38,41).

What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide?

2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide has a molecular weight of 613.11 g/mol, XLogP of 6.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-4-hydroxy-4-methyl-6-oxo-1-N,3-N-diphenylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19225263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).