prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C30H33NO6 — CID 51420469

About prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 51420469) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 51420469
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)c(OC)c1
• InChI: InChI=1S/C30H33NO6/c1-6-14-37-30(33)27-18(3)31-23-15-21(19-8-11-22(34-4)12-9-19)16-24(32)29(23)28(27)20-10-13-25(36-7-2)26(17-20)35-5/h6,8-13,17,21,28,31H,1,7,14-16H2,2-5H3/t21-,28+/m0/s1
• InChIKey: HIGNOKQMQCBIHC-RBTNQOKQSA-N
• XLogP: 5.19
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 51420469) is prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is C=CCOC(=O)C1=C(C)NC2=C(C(=O)C[C@@H](c3ccc(OC)cc3)C2)[C@@H]1c1ccc(OCC)c(OC)c1.

What is the InChIKey of prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is HIGNOKQMQCBIHC-RBTNQOKQSA-N. The full InChI is InChI=1S/C30H33NO6/c1-6-14-37-30(33)27-18(3)31-23-15-21(19-8-11-22(34-4)12-9-19)16-24(32)29(23)28(27)20-10-13-25(36-7-2)26(17-20)35-5/h6,8-13,17,21,28,31H,1,7,14-16H2,2-5H3/t21-,28+/m0/s1.

What are the key properties of prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 503.60 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (4S,7S)-4-(4-ethoxy-3-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 51420469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).