N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide

C39H32Cl2N4O3 — CID 23577809

About N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide

N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide (PubChem CID 23577809) has the molecular formula C39H32Cl2N4O3 and a molecular weight of 675.62 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide.

Molecular Properties

• Compound Name: N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide
• PubChem CID: 23577809
• Molecular Formula: C39H32Cl2N4O3
• Molecular Weight: 675.62 g/mol
• Exact Mass: 674.19
• IUPAC Name: N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide
• SMILES: Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)c3ccc(OC4C=CCCC4)cc3)cc(-c3cccc(Cl)c3)c2c1
• InChI: InChI=1S/C39H32Cl2N4O3/c1-45-24-42-23-36(45)39(47,27-12-15-29(40)16-13-27)28-14-19-35-34(21-28)33(26-6-5-7-30(41)20-26)22-37(43-35)44-38(46)25-10-17-32(18-11-25)48-31-8-3-2-4-9-31/h3,5-8,10-24,31,47H,2,4,9H2,1H3,(H,43,44,46)
• InChIKey: OBXMEWAAPKNWCK-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 89.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.62
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide?

The IUPAC name of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide (CID 23577809) is N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide.

What is the SMILES notation for N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide?

The canonical SMILES for N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide is Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(NC(=O)c3ccc(OC4C=CCCC4)cc3)cc(-c3cccc(Cl)c3)c2c1.

What is the InChIKey of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide?

The InChIKey is OBXMEWAAPKNWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H32Cl2N4O3/c1-45-24-42-23-36(45)39(47,27-12-15-29(40)16-13-27)28-14-19-35-34(21-28)33(26-6-5-7-30(41)20-26)22-37(43-35)44-38(46)25-10-17-32(18-11-25)48-31-8-3-2-4-9-31/h3,5-8,10-24,31,47H,2,4,9H2,1H3,(H,43,44,46).

What are the key properties of N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide?

N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide has a molecular weight of 675.62 g/mol, XLogP of 8.97, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chlorophenyl)-6-[(4-chlorophenyl)-hydroxy-(3-methylimidazol-4-yl)methyl]quinolin-2-yl]-4-cyclohex-2-en-1-yloxybenzamide is sourced from PubChem (CID 23577809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).