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

C37H39NO8 — CID 7910053

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

2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (PubChem CID 7910053) has the molecular formula C37H39NO8 and a molecular weight of 625.72 g/mol. Its IUPAC name is 2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• PubChem CID: 7910053
• Molecular Formula: C37H39NO8
• Molecular Weight: 625.72 g/mol
• Exact Mass: 625.27
• IUPAC Name: 2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate
• SMILES: CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(=O)C32)ccc1OC(C)=O
• InChI: InChI=1S/C37H39NO8/c1-6-44-33-21-26(13-15-31(33)46-23(3)39)35-34(37(41)45-17-16-24-10-8-7-9-11-24)22(2)38-28-18-27(19-29(40)36(28)35)25-12-14-30(42-4)32(20-25)43-5/h7-15,20-21,27,35-36H,6,16-19H2,1-5H3/t27-,35+,36?/m1/s1
• InChIKey: PBZBHFWWAQTFTC-HKVYXKPSSA-N
• XLogP: 6.39
• TPSA: 109.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.72
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate (CID 7910053) is 2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is CCOc1cc([C@H]2C(C(=O)OCCc3ccccc3)=C(C)N=C3C[C@@H](c4ccc(OC)c(OC)c4)CC(=O)C32)ccc1OC(C)=O.

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

The InChIKey is PBZBHFWWAQTFTC-HKVYXKPSSA-N. The full InChI is InChI=1S/C37H39NO8/c1-6-44-33-21-26(13-15-31(33)46-23(3)39)35-34(37(41)45-17-16-24-10-8-7-9-11-24)22(2)38-28-18-27(19-29(40)36(28)35)25-12-14-30(42-4)32(20-25)43-5/h7-15,20-21,27,35-36H,6,16-19H2,1-5H3/t27-,35+,36?/m1/s1.

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

2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate has a molecular weight of 625.72 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4S,7R)-4-(4-acetyloxy-3-ethoxyphenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carboxylate is sourced from PubChem (CID 7910053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).