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

C36H37NO8 — CID 2863580

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

2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2863580) has the molecular formula C36H37NO8 and a molecular weight of 611.69 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2863580
• Molecular Formula: C36H37NO8
• Molecular Weight: 611.69 g/mol
• Exact Mass: 611.25
• IUPAC Name: 2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CCOc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1OC(C)=O
• InChI: InChI=1S/C36H37NO8/c1-5-42-32-21-25(13-16-31(32)45-23(3)38)34-33(36(40)44-18-17-43-28-9-7-6-8-10-28)22(2)37-29-19-26(20-30(39)35(29)34)24-11-14-27(41-4)15-12-24/h6-16,21,26,34,37H,5,17-20H2,1-4H3
• InChIKey: QILMNIQOKVFMDD-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 109.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.69
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of 2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2863580) is 2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc(C2C(C(=O)OCCOc3ccccc3)=C(C)NC3=C2C(=O)CC(c2ccc(OC)cc2)C3)ccc1OC(C)=O.

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

The InChIKey is QILMNIQOKVFMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37NO8/c1-5-42-32-21-25(13-16-31(32)45-23(3)38)34-33(36(40)44-18-17-43-28-9-7-6-8-10-28)22(2)37-29-19-26(20-30(39)35(29)34)24-11-14-27(41-4)15-12-24/h6-16,21,26,34,37H,5,17-20H2,1-4H3.

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

2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 611.69 g/mol, XLogP of 6.00, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 4-(4-acetyloxy-3-ethoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2863580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).