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

C33H33NO5 — CID 1084604

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

2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 1084604) has the molecular formula C33H33NO5 and a molecular weight of 523.63 g/mol. Its IUPAC name is 2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 1084604
• Molecular Formula: C33H33NO5
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.24
• IUPAC Name: 2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2OC)cc1
• InChI: InChI=1S/C33H33NO5/c1-21-30(33(36)39-18-17-22-9-5-4-6-10-22)31(26-11-7-8-12-29(26)38-3)32-27(34-21)19-24(20-28(32)35)23-13-15-25(37-2)16-14-23/h4-16,24,31,34H,17-20H2,1-3H3/t24-,31-/m0/s1
• InChIKey: QCLBTILWSZSRMP-DLLPINGYSA-N
• XLogP: 5.85
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 1084604) is 2-phenylethyl (4R,7S)-4-(2-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 (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(C)=C(C(=O)OCCc2ccccc2)[C@@H]3c2ccccc2OC)cc1.

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

The InChIKey is QCLBTILWSZSRMP-DLLPINGYSA-N. The full InChI is InChI=1S/C33H33NO5/c1-21-30(33(36)39-18-17-22-9-5-4-6-10-22)31(26-11-7-8-12-29(26)38-3)32-27(34-21)19-24(20-28(32)35)23-13-15-25(37-2)16-14-23/h4-16,24,31,34H,17-20H2,1-3H3/t24-,31-/m0/s1.

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

2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4R,7S)-4-(2-methoxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 1084604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).