1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one

C30H26FNO — CID 143783874

About 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one

1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one (PubChem CID 143783874) has the molecular formula C30H26FNO and a molecular weight of 435.54 g/mol. Its IUPAC name is 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one
• PubChem CID: 143783874
• Molecular Formula: C30H26FNO
• Molecular Weight: 435.54 g/mol
• Exact Mass: 435.20
• IUPAC Name: 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one
• SMILES: [H]/N=C(/C=C(\C=C)c1ccc(-c2ccccc2C)c(CC=C)c1)c1ccc(C(=O)C=C)c(F)c1
• InChI: InChI=1S/C30H26FNO/c1-5-10-23-17-22(13-15-26(23)25-12-9-8-11-20(25)4)21(6-2)19-29(32)24-14-16-27(28(31)18-24)30(33)7-3/h5-9,11-19,32H,1-3,10H2,4H3/b21-19+,32-29-
• InChIKey: IWHOQSTYOWXAIM-CCMKQUEGSA-N
• XLogP: 7.54
• TPSA: 40.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.54
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one?

The IUPAC name of 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one (CID 143783874) is 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one.

What is the SMILES notation for 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one?

The canonical SMILES for 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one is [H]/N=C(/C=C(\C=C)c1ccc(-c2ccccc2C)c(CC=C)c1)c1ccc(C(=O)C=C)c(F)c1.

What is the InChIKey of 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one?

The InChIKey is IWHOQSTYOWXAIM-CCMKQUEGSA-N. The full InChI is InChI=1S/C30H26FNO/c1-5-10-23-17-22(13-15-26(23)25-12-9-8-11-20(25)4)21(6-2)19-29(32)24-14-16-27(28(31)18-24)30(33)7-3/h5-9,11-19,32H,1-3,10H2,4H3/b21-19+,32-29-.

What are the key properties of 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one?

1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one has a molecular weight of 435.54 g/mol, XLogP of 7.54, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[(2E)-3-[4-(2-methylphenyl)-3-prop-2-enylphenyl]penta-2,4-dienimidoyl]phenyl]prop-2-en-1-one is sourced from PubChem (CID 143783874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).