(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

C24H31FN2O — CID 59031254

About (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide

(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (PubChem CID 59031254) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
• PubChem CID: 59031254
• Molecular Formula: C24H31FN2O
• Molecular Weight: 382.52 g/mol
• Exact Mass: 382.24
• IUPAC Name: (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide
• SMILES: C/C(=C\c1cc(C)c(-c2ccc(NC(C)C)cc2F)cc1C)C(=O)NC(C)C
• InChI: InChI=1S/C24H31FN2O/c1-14(2)26-20-8-9-21(23(25)13-20)22-12-16(5)19(10-17(22)6)11-18(7)24(28)27-15(3)4/h8-15,26H,1-7H3,(H,27,28)/b18-11+
• InChIKey: IZEYEQGFFNIBSF-WOJGMQOQSA-N
• XLogP: 5.86
• TPSA: 41.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	382.52
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?

The IUPAC name of (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide (CID 59031254) is (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide.

What is the SMILES notation for (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?

The canonical SMILES for (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is C/C(=C\c1cc(C)c(-c2ccc(NC(C)C)cc2F)cc1C)C(=O)NC(C)C.

What is the InChIKey of (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?

The InChIKey is IZEYEQGFFNIBSF-WOJGMQOQSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-14(2)26-20-8-9-21(23(25)13-20)22-12-16(5)19(10-17(22)6)11-18(7)24(28)27-15(3)4/h8-15,26H,1-7H3,(H,27,28)/b18-11+.

What are the key properties of (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide?

(E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide has a molecular weight of 382.52 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[2-fluoro-4-(propan-2-ylamino)phenyl]-2,5-dimethylphenyl]-2-methyl-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 59031254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).