(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid

C34H34ClN3O4 — CID 11284687

About (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid

(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid (PubChem CID 11284687) has the molecular formula C34H34ClN3O4 and a molecular weight of 584.12 g/mol. Its IUPAC name is (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid
• PubChem CID: 11284687
• Molecular Formula: C34H34ClN3O4
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.22
• IUPAC Name: (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid
• SMILES: CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3cc(/C=C(\C)C(=O)O)nn3C3CCCCC3)cc2)c1
• InChI: InChI=1S/C34H34ClN3O4/c1-22(34(40)41)18-28-20-32(38(37-28)29-6-4-3-5-7-29)24-10-15-30(16-11-24)42-21-26-19-25(33(39)36-2)12-17-31(26)23-8-13-27(35)14-9-23/h8-20,29H,3-7,21H2,1-2H3,(H,36,39)(H,40,41)/b22-18+
• InChIKey: DDRLPEJRERORDS-RELWKKBWSA-N
• XLogP: 7.80
• TPSA: 93.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?

The IUPAC name of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid (CID 11284687) is (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid.

What is the SMILES notation for (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?

The canonical SMILES for (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid is CNC(=O)c1ccc(-c2ccc(Cl)cc2)c(COc2ccc(-c3cc(/C=C(\C)C(=O)O)nn3C3CCCCC3)cc2)c1.

What is the InChIKey of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?

The InChIKey is DDRLPEJRERORDS-RELWKKBWSA-N. The full InChI is InChI=1S/C34H34ClN3O4/c1-22(34(40)41)18-28-20-32(38(37-28)29-6-4-3-5-7-29)24-10-15-30(16-11-24)42-21-26-19-25(33(39)36-2)12-17-31(26)23-8-13-27(35)14-9-23/h8-20,29H,3-7,21H2,1-2H3,(H,36,39)(H,40,41)/b22-18+.

What are the key properties of (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid?

(E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid has a molecular weight of 584.12 g/mol, XLogP of 7.80, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[5-[4-[[2-(4-chlorophenyl)-5-(methylcarbamoyl)phenyl]methoxy]phenyl]-1-cyclohexylpyrazol-3-yl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 11284687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).