2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C31H28ClNO5 — CID 98120661

About 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98120661) has the molecular formula C31H28ClNO5 and a molecular weight of 530.02 g/mol. Its IUPAC name is 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98120661
• Molecular Formula: C31H28ClNO5
• Molecular Weight: 530.02 g/mol
• Exact Mass: 529.17
• IUPAC Name: 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1
• InChI: InChI=1S/C31H28ClNO5/c1-19-28(31(36)38-16-15-37-25-5-3-2-4-6-25)29(21-9-13-24(34)14-10-21)30-26(33-19)17-22(18-27(30)35)20-7-11-23(32)12-8-20/h2-14,22,29,33-34H,15-18H2,1H3/t22-,29-/m1/s1
• InChIKey: WZXFVRSYNRSROX-KPURRNSFSA-N
• XLogP: 6.03
• TPSA: 84.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.02
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98120661) is 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCOc2ccccc2)[C@@H](c2ccc(O)cc2)C2=C(C[C@@H](c3ccc(Cl)cc3)CC2=O)N1.

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

The InChIKey is WZXFVRSYNRSROX-KPURRNSFSA-N. The full InChI is InChI=1S/C31H28ClNO5/c1-19-28(31(36)38-16-15-37-25-5-3-2-4-6-25)29(21-9-13-24(34)14-10-21)30-26(33-19)17-22(18-27(30)35)20-7-11-23(32)12-8-20/h2-14,22,29,33-34H,15-18H2,1H3/t22-,29-/m1/s1.

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

2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 530.02 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4S,7R)-7-(4-chlorophenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98120661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).