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

C33H31Cl2NO6 — CID 2864872

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

2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864872) has the molecular formula C33H31Cl2NO6 and a molecular weight of 608.52 g/mol. Its IUPAC name is 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2864872
• Molecular Formula: C33H31Cl2NO6
• Molecular Weight: 608.52 g/mol
• Exact Mass: 607.15
• IUPAC Name: 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-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(Cl)cc2)C3)cc(Cl)c1O
• InChI: InChI=1S/C33H31Cl2NO6/c1-3-40-28-18-22(15-25(35)32(28)38)30-29(33(39)42-14-13-41-24-7-5-4-6-8-24)19(2)36-26-16-21(17-27(37)31(26)30)20-9-11-23(34)12-10-20/h4-12,15,18,21,30,36,38H,3,13-14,16-17H2,1-2H3
• InChIKey: GVQKZXPLGSCPKI-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.52
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	2
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-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864872) is 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-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(Cl)cc2)C3)cc(Cl)c1O.

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

The InChIKey is GVQKZXPLGSCPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31Cl2NO6/c1-3-40-28-18-22(15-25(35)32(28)38)30-29(33(39)42-14-13-41-24-7-5-4-6-8-24)19(2)36-26-16-21(17-27(37)31(26)30)20-9-11-23(34)12-10-20/h4-12,15,18,21,30,36,38H,3,13-14,16-17H2,1-2H3.

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

2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 608.52 g/mol, XLogP of 7.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenoxyethyl 4-(3-chloro-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).