2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

C38H39ClN2O7 — CID 19233536

About 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide

2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (PubChem CID 19233536) has the molecular formula C38H39ClN2O7 and a molecular weight of 671.19 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• PubChem CID: 19233536
• Molecular Formula: C38H39ClN2O7
• Molecular Weight: 671.19 g/mol
• Exact Mass: 670.24
• IUPAC Name: 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide
• SMILES: CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C38H39ClN2O7/c1-4-46-31-16-10-8-14-28(31)40-36(43)34-30(42)22-38(3,45)35(37(44)41-29-15-9-11-17-32(29)47-5-2)33(34)24-18-20-26(21-19-24)48-23-25-12-6-7-13-27(25)39/h6-21,33-35,45H,4-5,22-23H2,1-3H3,(H,40,43)(H,41,44)
• InChIKey: VPIZNFHKMIPATJ-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 123.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.19
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The IUPAC name of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide (CID 19233536) is 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is CCOc1ccccc1NC(=O)C1C(=O)CC(C)(O)C(C(=O)Nc2ccccc2OCC)C1c1ccc(OCc2ccccc2Cl)cc1.

What is the InChIKey of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

The InChIKey is VPIZNFHKMIPATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39ClN2O7/c1-4-46-31-16-10-8-14-28(31)40-36(43)34-30(42)22-38(3,45)35(37(44)41-29-15-9-11-17-32(29)47-5-2)33(34)24-18-20-26(21-19-24)48-23-25-12-6-7-13-27(25)39/h6-21,33-35,45H,4-5,22-23H2,1-3H3,(H,40,43)(H,41,44).

What are the key properties of 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide?

2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide has a molecular weight of 671.19 g/mol, XLogP of 7.03, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methoxy]phenyl]-1-N,3-N-bis(2-ethoxyphenyl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 19233536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).