6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

C34H26BrN3O3 — CID 136690071

About 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one

6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (PubChem CID 136690071) has the molecular formula C34H26BrN3O3 and a molecular weight of 604.50 g/mol. Its IUPAC name is 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

Molecular Properties

• Compound Name: 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• PubChem CID: 136690071
• Molecular Formula: C34H26BrN3O3
• Molecular Weight: 604.50 g/mol
• Exact Mass: 603.12
• IUPAC Name: 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one
• SMILES: COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(=O)/C=C\c2ccccc2)cc1
• InChI: InChI=1S/C34H26BrN3O3/c1-41-26-16-13-23(14-17-26)30-21-29(37-38(30)31(39)19-12-22-8-4-2-5-9-22)33-32(24-10-6-3-7-11-24)27-20-25(35)15-18-28(27)36-34(33)40/h2-20,30H,21H2,1H3,(H,36,40)/b19-12-/t30-/m0/s1
• InChIKey: UJNYBOZRDSXDJI-SDNNRSDDSA-N
• XLogP: 7.36
• TPSA: 74.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.50
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The IUPAC name of 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one (CID 136690071) is 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one.

What is the SMILES notation for 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The canonical SMILES for 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is COc1ccc([C@@H]2CC(c3c(-c4ccccc4)c4cc(Br)ccc4[nH]c3=O)=NN2C(=O)/C=C\c2ccccc2)cc1.

What is the InChIKey of 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

The InChIKey is UJNYBOZRDSXDJI-SDNNRSDDSA-N. The full InChI is InChI=1S/C34H26BrN3O3/c1-41-26-16-13-23(14-17-26)30-21-29(37-38(30)31(39)19-12-22-8-4-2-5-9-22)33-32(24-10-6-3-7-11-24)27-20-25(35)15-18-28(27)36-34(33)40/h2-20,30H,21H2,1H3,(H,36,40)/b19-12-/t30-/m0/s1.

What are the key properties of 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one?

6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 604.50 g/mol, XLogP of 7.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-[(3S)-3-(4-methoxyphenyl)-2-[(Z)-3-phenylprop-2-enoyl]-3,4-dihydropyrazol-5-yl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 136690071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).