2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide

C29H24FN3O3 — CID 3432852

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

2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 3432852) has the molecular formula C29H24FN3O3 and a molecular weight of 481.53 g/mol. Its IUPAC name is 2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: 2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
• PubChem CID: 3432852
• Molecular Formula: C29H24FN3O3
• Molecular Weight: 481.53 g/mol
• Exact Mass: 481.18
• IUPAC Name: 2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide
• SMILES: Cc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1
• InChI: InChI=1S/C29H24FN3O3/c1-19-15-22(16-23(17-31)29(35)32-24-7-11-26(34)12-8-24)20(2)33(19)25-9-13-27(14-10-25)36-18-21-5-3-4-6-28(21)30/h3-16,34H,18H2,1-2H3,(H,32,35)
• InChIKey: MIQPMNJWCSPHBB-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 87.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.53
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 3432852) is 2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide.

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

The canonical SMILES for 2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide is Cc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)c(C)n1-c1ccc(OCc2ccccc2F)cc1.

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

The InChIKey is MIQPMNJWCSPHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O3/c1-19-15-22(16-23(17-31)29(35)32-24-7-11-26(34)12-8-24)20(2)33(19)25-9-13-27(14-10-25)36-18-21-5-3-4-6-28(21)30/h3-16,34H,18H2,1-2H3,(H,32,35).

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

2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 481.53 g/mol, XLogP of 6.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-3-[1-[4-[(2-fluorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3432852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).