ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate

C32H32Cl2N2O5 — CID 59478341

About ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate

ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate (PubChem CID 59478341) has the molecular formula C32H32Cl2N2O5 and a molecular weight of 595.52 g/mol. Its IUPAC name is ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
• PubChem CID: 59478341
• Molecular Formula: C32H32Cl2N2O5
• Molecular Weight: 595.52 g/mol
• Exact Mass: 594.17
• IUPAC Name: ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCCCC1N1C(=O)c2ccccc2C(C(=O)NOCc2ccccc2)C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C32H32Cl2N2O5/c1-2-40-32(39)25-14-8-9-15-27(25)36-29(24-17-16-21(33)18-26(24)34)28(22-12-6-7-13-23(22)31(36)38)30(37)35-41-19-20-10-4-3-5-11-20/h3-7,10-13,16-18,25,27-29H,2,8-9,14-15,19H2,1H3,(H,35,37)
• InChIKey: DHIVEFKHCWAQTB-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate (CID 59478341) is ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCCCC1N1C(=O)c2ccccc2C(C(=O)NOCc2ccccc2)C1c1ccc(Cl)cc1Cl.

What is the InChIKey of ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate?

The InChIKey is DHIVEFKHCWAQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32Cl2N2O5/c1-2-40-32(39)25-14-8-9-15-27(25)36-29(24-17-16-21(33)18-26(24)34)28(22-12-6-7-13-23(22)31(36)38)30(37)35-41-19-20-10-4-3-5-11-20/h3-7,10-13,16-18,25,27-29H,2,8-9,14-15,19H2,1H3,(H,35,37).

What are the key properties of ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate?

ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate has a molecular weight of 595.52 g/mol, XLogP of 6.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-(2,4-dichlorophenyl)-1-oxo-4-(phenylmethoxycarbamoyl)-3,4-dihydroisoquinolin-2-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 59478341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).