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

C33H33NO7 — CID 7853179

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

2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7853179) has the molecular formula C33H33NO7 and a molecular weight of 555.63 g/mol. Its IUPAC name is 2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7853179
• Molecular Formula: C33H33NO7
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.23
• IUPAC Name: 2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(O)cc2)cc1OC
• InChI: InChI=1S/C33H33NO7/c1-20-30(33(37)41-16-15-40-25-7-5-4-6-8-25)31(21-9-12-24(35)13-10-21)32-26(34-20)17-23(18-27(32)36)22-11-14-28(38-2)29(19-22)39-3/h4-14,19,23,30-31,35H,15-18H2,1-3H3/t23-,30?,31-/m0/s1
• InChIKey: GVMJMKUSCDNUHL-SKXYDITNSA-N
• XLogP: 5.61
• TPSA: 103.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
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,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7853179) is 2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)N=C(C)C(C(=O)OCCOc2ccccc2)[C@@H]3c2ccc(O)cc2)cc1OC.

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

The InChIKey is GVMJMKUSCDNUHL-SKXYDITNSA-N. The full InChI is InChI=1S/C33H33NO7/c1-20-30(33(37)41-16-15-40-25-7-5-4-6-8-25)31(21-9-12-24(35)13-10-21)32-26(34-20)17-23(18-27(32)36)22-11-14-28(38-2)29(19-22)39-3/h4-14,19,23,30-31,35H,15-18H2,1-3H3/t23-,30?,31-/m0/s1.

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

2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 555.63 g/mol, XLogP of 5.61, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4R,7S)-7-(3,4-dimethoxyphenyl)-4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7853179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).