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

C33H32ClNO6 — CID 2864608

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

2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2864608) has the molecular formula C33H32ClNO6 and a molecular weight of 574.07 g/mol. Its IUPAC name is 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 2864608
• Molecular Formula: C33H32ClNO6
• Molecular Weight: 574.07 g/mol
• Exact Mass: 573.19
• IUPAC Name: 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-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)OCCc2ccccc2)C3c2cc(Cl)c(O)c(OC)c2)cc1
• InChI: InChI=1S/C33H32ClNO6/c1-19-29(33(38)41-14-13-20-7-5-4-6-8-20)30(23-15-25(34)32(37)28(18-23)40-3)31-26(35-19)16-22(17-27(31)36)21-9-11-24(39-2)12-10-21/h4-12,15,18,22,30,35,37H,13-14,16-17H2,1-3H3
• InChIKey: KHQUNXVLPVWIQM-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 94.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.07
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2864608) is 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

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

The canonical SMILES for 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-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)OCCc2ccccc2)C3c2cc(Cl)c(O)c(OC)c2)cc1.

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

The InChIKey is KHQUNXVLPVWIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32ClNO6/c1-19-29(33(38)41-14-13-20-7-5-4-6-8-20)30(23-15-25(34)32(37)28(18-23)40-3)31-26(35-19)16-22(17-27(31)36)21-9-11-24(39-2)12-10-21/h4-12,15,18,22,30,35,37H,13-14,16-17H2,1-3H3.

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

2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 574.07 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl 4-(3-chloro-4-hydroxy-5-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2864608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).