(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one

C18H22FNO — CID 142118149

IUPAC(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one
SMILESC=CC(/C=C(\C(C)=O)C1=CC(C)C=C1F)=C(/C)N=C(C)C
InChIInChI=1S/C18H22FNO/c1-7-15(13(5)20-11(2)3)10-16(14(6)21)17-8-12(4)9-18(17)19/h7-10,12H,1H2,2-6H3/b15-13+,16-10+
InChIKeyUIAQATXPWBJZHJ-SJKDQANVSA-N
MW287.38 g/mol
LogP4.87
Rot. Bonds5

About (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one

(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one (PubChem CID 142118149) has the molecular formula C18H22FNO and a molecular weight of 287.38 g/mol. Its IUPAC name is (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one.

Molecular Properties

Compound Name(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one
PubChem CID142118149
Molecular FormulaC18H22FNO
Molecular Weight287.38 g/mol
Exact Mass287.17
IUPAC Name(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one
SMILESC=CC(/C=C(\C(C)=O)C1=CC(C)C=C1F)=C(/C)N=C(C)C
InChIInChI=1S/C18H22FNO/c1-7-15(13(5)20-11(2)3)10-16(14(6)21)17-8-12(4)9-18(17)19/h7-10,12H,1H2,2-6H3/b15-13+,16-10+
InChIKeyUIAQATXPWBJZHJ-SJKDQANVSA-N
XLogP4.87
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethane;(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one;methylcyclohexane
CID 142118148
(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one;ethane
CID 142918252
(4E,6E)-4-(C-methyl-N-prop-1-en-2-ylcarbonimidoyl)octa-1,4,6-trien-3-one
CID 146636959
(2Z,4E,8Z,11E)-12-cyclopenta-1,3-dien-1-yl-5-ethyl-10-methyliminododeca-2,4,8,11-tetraen-6-one
CID 142918253

Frequently Asked Questions

What is the IUPAC name of (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one?
The IUPAC name of (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one (CID 142118149) is (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one.
What is the SMILES notation for (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one?
The canonical SMILES for (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one is C=CC(/C=C(\C(C)=O)C1=CC(C)C=C1F)=C(/C)N=C(C)C.
What is the InChIKey of (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one?
The InChIKey is UIAQATXPWBJZHJ-SJKDQANVSA-N. The full InChI is InChI=1S/C18H22FNO/c1-7-15(13(5)20-11(2)3)10-16(14(6)21)17-8-12(4)9-18(17)19/h7-10,12H,1H2,2-6H3/b15-13+,16-10+.
What are the key properties of (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one?
(3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one has a molecular weight of 287.38 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-5-ethenyl-3-(5-fluoro-3-methylcyclopenta-1,4-dien-1-yl)-6-(propan-2-ylideneamino)hepta-3,5-dien-2-one is sourced from PubChem (CID 142118149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).