2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C37H39NO9 — CID 99687877

About 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 99687877) has the molecular formula C37H39NO9 and a molecular weight of 641.72 g/mol. Its IUPAC name is 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 99687877
• Molecular Formula: C37H39NO9
• Molecular Weight: 641.72 g/mol
• Exact Mass: 641.26
• IUPAC Name: 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O
• InChI: InChI=1S/C37H39NO9/c1-6-44-33-21-25(13-15-31(33)47-23(3)39)35-34(37(41)46-17-16-45-27-10-8-7-9-11-27)22(2)38-28-18-26(19-29(40)36(28)35)24-12-14-30(42-4)32(20-24)43-5/h7-15,20-21,26,35,38H,6,16-19H2,1-5H3/t26-,35+/m0/s1
• InChIKey: HBMNNYDGLOJVEF-OSPAZUARSA-N
• XLogP: 6.01
• TPSA: 118.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.72
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 99687877) is 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc([C@@H]2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)C[C@@H](c2ccc(OC)c(OC)c2)C3)ccc1OC(C)=O.

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

The InChIKey is HBMNNYDGLOJVEF-OSPAZUARSA-N. The full InChI is InChI=1S/C37H39NO9/c1-6-44-33-21-25(13-15-31(33)47-23(3)39)35-34(37(41)46-17-16-45-27-10-8-7-9-11-27)22(2)38-28-18-26(19-29(40)36(28)35)24-12-14-30(42-4)32(20-24)43-5/h7-15,20-21,26,35,38H,6,16-19H2,1-5H3/t26-,35+/m0/s1.

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

2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 641.72 g/mol, XLogP of 6.01, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl (4S,7S)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 99687877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).