(Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

C32H30ClN3O2 — CID 126249059

About (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide

(Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126249059) has the molecular formula C32H30ClN3O2 and a molecular weight of 524.06 g/mol. Its IUPAC name is (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• PubChem CID: 126249059
• Molecular Formula: C32H30ClN3O2
• Molecular Weight: 524.06 g/mol
• Exact Mass: 523.20
• IUPAC Name: (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
• SMILES: Cc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1
• InChI: InChI=1S/C32H30ClN3O2/c1-23-19-27(20-28(21-34)32(37)35-18-8-11-25-9-4-3-5-10-25)24(2)36(23)29-14-16-30(17-15-29)38-22-26-12-6-7-13-31(26)33/h3-7,9-10,12-17,19-20H,8,11,18,22H2,1-2H3,(H,35,37)/b28-20-
• InChIKey: PKVOGTNQUDKACW-RRAHZORUSA-N
• XLogP: 6.98
• TPSA: 67.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.06
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The IUPAC name of (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126249059) is (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

What is the SMILES notation for (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The canonical SMILES for (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is Cc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(C)n1-c1ccc(OCc2ccccc2Cl)cc1.

What is the InChIKey of (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

The InChIKey is PKVOGTNQUDKACW-RRAHZORUSA-N. The full InChI is InChI=1S/C32H30ClN3O2/c1-23-19-27(20-28(21-34)32(37)35-18-8-11-25-9-4-3-5-10-25)24(2)36(23)29-14-16-30(17-15-29)38-22-26-12-6-7-13-31(26)33/h3-7,9-10,12-17,19-20H,8,11,18,22H2,1-2H3,(H,35,37)/b28-20-.

What are the key properties of (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide?

(Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 524.06 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126249059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).