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

C33H30ClNO7 — CID 2864217

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

2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864217) has the molecular formula C33H30ClNO7 and a molecular weight of 588.06 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2864217
• Molecular Formula: C33H30ClNO7
• Molecular Weight: 588.06 g/mol
• Exact Mass: 587.17
• IUPAC Name: 2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)C3c2cc3c(cc2Cl)OCO3)cc1
• InChI: InChI=1S/C33H30ClNO7/c1-19-30(33(37)40-13-12-39-23-6-4-3-5-7-23)31(24-16-28-29(17-25(24)34)42-18-41-28)32-26(35-19)14-21(15-27(32)36)20-8-10-22(38-2)11-9-20/h3-11,16-17,21,31,35H,12-15,18H2,1-2H3
• InChIKey: RHLUIVIWLFASGJ-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 92.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.06
LogP ≤ 5	6.06
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 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864217) is 2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-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-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc(C2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCOc2ccccc2)C3c2cc3c(cc2Cl)OCO3)cc1.

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

The InChIKey is RHLUIVIWLFASGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30ClNO7/c1-19-30(33(37)40-13-12-39-23-6-4-3-5-7-23)31(24-16-28-29(17-25(24)34)42-18-41-28)32-26(35-19)14-21(15-27(32)36)20-8-10-22(38-2)11-9-20/h3-11,16-17,21,31,35H,12-15,18H2,1-2H3.

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

2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 588.06 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 4-(6-chloro-1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).