1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one

C28H39F2NO — CID 177241190

About 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one

1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one (PubChem CID 177241190) has the molecular formula C28H39F2NO and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one.

Molecular Properties

• Compound Name: 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one
• PubChem CID: 177241190
• Molecular Formula: C28H39F2NO
• Molecular Weight: 443.62 g/mol
• Exact Mass: 443.30
• IUPAC Name: 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one
• SMILES: C/C=C(\N=C(C(/C=C\CC(C)(F)F)=C/C)\C(C)C)c1ccc(C(=O)C(C)CC)c(CC)c1
• InChI: InChI=1S/C28H39F2NO/c1-9-20(7)27(32)24-16-15-23(18-22(24)11-3)25(12-4)31-26(19(5)6)21(10-2)14-13-17-28(8,29)30/h10,12-16,18-20H,9,11,17H2,1-8H3/b14-13-,21-10+,25-12-,31-26+
• InChIKey: GSIBPEOWFMBEDJ-XRQCHGELSA-N
• XLogP: 8.48
• TPSA: 29.43 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.62
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one?

The IUPAC name of 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one (CID 177241190) is 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one.

What is the SMILES notation for 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one?

The canonical SMILES for 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one is C/C=C(\N=C(C(/C=C\CC(C)(F)F)=C/C)\C(C)C)c1ccc(C(=O)C(C)CC)c(CC)c1.

What is the InChIKey of 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one?

The InChIKey is GSIBPEOWFMBEDJ-XRQCHGELSA-N. The full InChI is InChI=1S/C28H39F2NO/c1-9-20(7)27(32)24-16-15-23(18-22(24)11-3)25(12-4)31-26(19(5)6)21(10-2)14-13-17-28(8,29)30/h10,12-16,18-20H,9,11,17H2,1-8H3/b14-13-,21-10+,25-12-,31-26+.

What are the key properties of 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one?

1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one has a molecular weight of 443.62 g/mol, XLogP of 8.48, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one is sourced from PubChem (CID 177241190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).