benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C26H26BrNO3 — CID 1103061

About benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 1103061) has the molecular formula C26H26BrNO3 and a molecular weight of 480.40 g/mol. Its IUPAC name is benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 1103061
• Molecular Formula: C26H26BrNO3
• Molecular Weight: 480.40 g/mol
• Exact Mass: 479.11
• IUPAC Name: benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1
• InChI: InChI=1S/C26H26BrNO3/c1-16-22(25(30)31-15-17-7-5-4-6-8-17)23(18-9-11-19(27)12-10-18)24-20(28-16)13-26(2,3)14-21(24)29/h4-12,23,28H,13-15H2,1-3H3/t23-/m1/s1
• InChIKey: IJNGUEFTOMVQOF-HSZRJFAPSA-N
• XLogP: 5.80
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.40
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 1103061) is benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCc2ccccc2)[C@@H](c2ccc(Br)cc2)C2=C(CC(C)(C)CC2=O)N1.

What is the InChIKey of benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is IJNGUEFTOMVQOF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26BrNO3/c1-16-22(25(30)31-15-17-7-5-4-6-8-17)23(18-9-11-19(27)12-10-18)24-20(28-16)13-26(2,3)14-21(24)29/h4-12,23,28H,13-15H2,1-3H3/t23-/m1/s1.

What are the key properties of benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 480.40 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (4S)-4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 1103061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).