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

C32H27BrClNO5 — CID 98052860

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

2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 98052860) has the molecular formula C32H27BrClNO5 and a molecular weight of 620.93 g/mol. Its IUPAC name is 2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: 2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 98052860
• Molecular Formula: C32H27BrClNO5
• Molecular Weight: 620.93 g/mol
• Exact Mass: 619.08
• IUPAC Name: 2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1
• InChI: InChI=1S/C32H27BrClNO5/c1-18-29(32(37)38-12-11-19-5-3-2-4-6-19)30(23-15-27-28(16-24(23)33)40-17-39-27)31-25(35-18)13-21(14-26(31)36)20-7-9-22(34)10-8-20/h2-10,15-16,21,30,35H,11-14,17H2,1H3/t21-,30-/m0/s1
• InChIKey: IAYZBLMTKCUMHZ-JRPXNJEYSA-N
• XLogP: 6.98
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.93
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 98052860) is 2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for 2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for 2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)[C@H](c2cc3c(cc2Br)OCO3)C2=C(C[C@H](c3ccc(Cl)cc3)CC2=O)N1.

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

The InChIKey is IAYZBLMTKCUMHZ-JRPXNJEYSA-N. The full InChI is InChI=1S/C32H27BrClNO5/c1-18-29(32(37)38-12-11-19-5-3-2-4-6-19)30(23-15-27-28(16-24(23)33)40-17-39-27)31-25(35-18)13-21(14-26(31)36)20-7-9-22(34)10-8-20/h2-10,15-16,21,30,35H,11-14,17H2,1H3/t21-,30-/m0/s1.

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

2-phenylethyl (4R,7S)-4-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 620.93 g/mol, XLogP of 6.98, 6 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-(6-bromo-1,3-benzodioxol-5-yl)-7-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 98052860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).