2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C32H30ClNO6 — CID 2864561

About 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864561) has the molecular formula C32H30ClNO6 and a molecular weight of 560.05 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2864561
• Molecular Formula: C32H30ClNO6
• Molecular Weight: 560.05 g/mol
• Exact Mass: 559.18
• IUPAC Name: 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O
• InChI: InChI=1S/C32H30ClNO6/c1-19-28(32(37)40-14-13-39-23-11-7-4-8-12-23)29(22-15-24(33)31(36)27(18-22)38-2)30-25(34-19)16-21(17-26(30)35)20-9-5-3-6-10-20/h3-12,15,18,21,29,34,36H,13-14,16-17H2,1-2H3
• InChIKey: TWVXWXWWTBLVCL-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.05
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864561) is 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccccc2)C3)cc(Cl)c1O.

What is the InChIKey of 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is TWVXWXWWTBLVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClNO6/c1-19-28(32(37)40-14-13-39-23-11-7-4-8-12-23)29(22-15-24(33)31(36)27(18-22)38-2)30-25(34-19)16-21(17-26(30)35)20-9-5-3-6-10-20/h3-12,15,18,21,29,34,36H,13-14,16-17H2,1-2H3.

What are the key properties of 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 560.05 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).