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

C33H31ClFNO6 — CID 3139455

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

2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 3139455) has the molecular formula C33H31ClFNO6 and a molecular weight of 592.06 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 3139455
• Molecular Formula: C33H31ClFNO6
• Molecular Weight: 592.06 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-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)C3c2c(F)cccc2Cl)cc1OC
• InChI: InChI=1S/C33H31ClFNO6/c1-19-29(33(38)42-15-14-41-22-8-5-4-6-9-22)32(30-23(34)10-7-11-24(30)35)31-25(36-19)16-21(17-26(31)37)20-12-13-27(39-2)28(18-20)40-3/h4-13,18,21,32,36H,14-17H2,1-3H3
• InChIKey: NQRGXCUCCPXWCB-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.06
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 3139455) is 2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-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 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-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)C3c2c(F)cccc2Cl)cc1OC.

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

The InChIKey is NQRGXCUCCPXWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClFNO6/c1-19-29(33(38)42-15-14-41-22-8-5-4-6-9-22)32(30-23(34)10-7-11-24(30)35)31-25(36-19)16-21(17-26(31)37)20-12-13-27(39-2)28(18-20)40-3/h4-13,18,21,32,36H,14-17H2,1-3H3.

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

2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 592.06 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 4-(2-chloro-6-fluorophenyl)-7-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 3139455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).