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

C31H28BrNO3 — CID 7089892

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

2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (PubChem CID 7089892) has the molecular formula C31H28BrNO3 and a molecular weight of 542.47 g/mol. Its IUPAC name is 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• PubChem CID: 7089892
• Molecular Formula: C31H28BrNO3
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.13
• IUPAC Name: 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
• SMILES: CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2cccc(Br)c2)C1C(=O)OCCc1ccccc1
• InChI: InChI=1S/C31H28BrNO3/c1-20-28(31(35)36-16-15-21-9-4-2-5-10-21)29(23-13-8-14-25(32)17-23)30-26(33-20)18-24(19-27(30)34)22-11-6-3-7-12-22/h2-14,17,24,28-29H,15-16,18-19H2,1H3/t24-,28?,29-/m0/s1
• InChIKey: FHRIEHWCJMGQBG-UJWXWANTSA-N
• XLogP: 6.81
• TPSA: 55.73 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate (CID 7089892) is 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is CC1=NC2=C(C(=O)C[C@@H](c3ccccc3)C2)[C@@H](c2cccc(Br)c2)C1C(=O)OCCc1ccccc1.

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

The InChIKey is FHRIEHWCJMGQBG-UJWXWANTSA-N. The full InChI is InChI=1S/C31H28BrNO3/c1-20-28(31(35)36-16-15-21-9-4-2-5-10-21)29(23-13-8-14-25(32)17-23)30-26(33-20)18-24(19-27(30)34)22-11-6-3-7-12-22/h2-14,17,24,28-29H,15-16,18-19H2,1H3/t24-,28?,29-/m0/s1.

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

2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate has a molecular weight of 542.47 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenylethyl (4R,7S)-4-(3-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate is sourced from PubChem (CID 7089892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).