(11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one

C24H29FN2O2 — CID 123173930

About (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one

(11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one (PubChem CID 123173930) has the molecular formula C24H29FN2O2 and a molecular weight of 396.51 g/mol. Its IUPAC name is (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one.

Molecular Properties

• Compound Name: (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one
• PubChem CID: 123173930
• Molecular Formula: C24H29FN2O2
• Molecular Weight: 396.51 g/mol
• Exact Mass: 396.22
• IUPAC Name: (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one
• SMILES: [H]/N=C(\C)C(=O)c1cc(C=CC(=O)C(C)CCCCC(=C)C(/C=C/C)=N/[H])ccc1F
• InChI: InChI=1S/C24H29FN2O2/c1-5-8-22(27)16(2)9-6-7-10-17(3)23(28)14-12-19-11-13-21(25)20(15-19)24(29)18(4)26/h5,8,11-15,17,26-27H,2,6-7,9-10H2,1,3-4H3/b8-5+,14-12?,26-18+,27-22+
• InChIKey: UJKWIHIQMSXDSI-IWUMERGASA-N
• XLogP: 5.98
• TPSA: 81.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.51
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one?

The IUPAC name of (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one (CID 123173930) is (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one.

What is the SMILES notation for (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one?

The canonical SMILES for (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one is [H]/N=C(\C)C(=O)c1cc(C=CC(=O)C(C)CCCCC(=C)C(/C=C/C)=N/[H])ccc1F.

What is the InChIKey of (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one?

The InChIKey is UJKWIHIQMSXDSI-IWUMERGASA-N. The full InChI is InChI=1S/C24H29FN2O2/c1-5-8-22(27)16(2)9-6-7-10-17(3)23(28)14-12-19-11-13-21(25)20(15-19)24(29)18(4)26/h5,8,11-15,17,26-27H,2,6-7,9-10H2,1,3-4H3/b8-5+,14-12?,26-18+,27-22+.

What are the key properties of (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one?

(11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one has a molecular weight of 396.51 g/mol, XLogP of 5.98, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11E)-1-[4-fluoro-3-(2-iminopropanoyl)phenyl]-10-imino-4-methyl-9-methylidenetrideca-1,11-dien-3-one is sourced from PubChem (CID 123173930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).