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

C33H32ClNO7 — CID 98120296

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

2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120296) has the molecular formula C33H32ClNO7 and a molecular weight of 590.07 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98120296
• Molecular Formula: C33H32ClNO7
• Molecular Weight: 590.07 g/mol
• Exact Mass: 589.19
• IUPAC Name: 2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C33H32ClNO7/c1-19-29(33(38)42-14-13-41-24-7-5-4-6-8-24)30(22-15-25(34)32(37)28(18-22)40-3)31-26(35-19)16-21(17-27(31)36)20-9-11-23(39-2)12-10-20/h4-12,15,18,21,30,35,37H,13-14,16-17H2,1-3H3/t21-,30+/m1/s1
• InChIKey: AUQWYBAKCDNTOD-DFXYEROKSA-N
• XLogP: 6.05
• TPSA: 103.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.07
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120296) is 2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)[C@@H]3c2cc(Cl)c(O)c(OC)c2)cc1.

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

The InChIKey is AUQWYBAKCDNTOD-DFXYEROKSA-N. The full InChI is InChI=1S/C33H32ClNO7/c1-19-29(33(38)42-14-13-41-24-7-5-4-6-8-24)30(22-15-25(34)32(37)28(18-22)40-3)31-26(35-19)16-21(17-27(31)36)20-9-11-23(39-2)12-10-20/h4-12,15,18,21,30,35,37H,13-14,16-17H2,1-3H3/t21-,30+/m1/s1.

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

2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 590.07 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4R,7R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).