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

C30H26BrNO3 — CID 98121062

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

benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98121062) has the molecular formula C30H26BrNO3 and a molecular weight of 528.45 g/mol. Its IUPAC name is benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98121062
• Molecular Formula: C30H26BrNO3
• Molecular Weight: 528.45 g/mol
• Exact Mass: 527.11
• IUPAC Name: benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1
• InChI: InChI=1S/C30H26BrNO3/c1-19-27(30(34)35-18-20-10-4-2-5-11-20)28(23-14-8-9-15-24(23)31)29-25(32-19)16-22(17-26(29)33)21-12-6-3-7-13-21/h2-15,22,28,32H,16-18H2,1H3/t22-,28-/m0/s1
• InChIKey: AACIDKCASCFPJZ-DWACAAAGSA-N
• XLogP: 6.55
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.45
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98121062) is benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@H](c2ccccc2Br)C2=C(C[C@H](c3ccccc3)CC2=O)N1.

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

The InChIKey is AACIDKCASCFPJZ-DWACAAAGSA-N. The full InChI is InChI=1S/C30H26BrNO3/c1-19-27(30(34)35-18-20-10-4-2-5-11-20)28(23-14-8-9-15-24(23)31)29-25(32-19)16-22(17-26(29)33)21-12-6-3-7-13-21/h2-15,22,28,32H,16-18H2,1H3/t22-,28-/m0/s1.

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

benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 528.45 g/mol, XLogP of 6.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4R,7S)-4-(2-bromophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98121062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).