(4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one

C17H22FNO — CID 144972913

IUPAC(4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one
SMILESC/C=C(CC(C)=O)\C(CCc1cccc(F)c1C)=N/C
InChIInChI=1S/C17H22FNO/c1-5-14(11-12(2)20)17(19-4)10-9-15-7-6-8-16(18)13(15)3/h5-8H,9-11H2,1-4H3/b14-5-,19-17-
InChIKeyFPSLMXSITAHSDH-FUCVGAEWSA-N
MW275.37 g/mol
LogP4.06
Rot. Bonds6

About (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one

(4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one (PubChem CID 144972913) has the molecular formula C17H22FNO and a molecular weight of 275.37 g/mol. Its IUPAC name is (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one.

Molecular Properties

Compound Name(4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one
PubChem CID144972913
Molecular FormulaC17H22FNO
Molecular Weight275.37 g/mol
Exact Mass275.17
IUPAC Name(4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one
SMILESC/C=C(CC(C)=O)\C(CCc1cccc(F)c1C)=N/C
InChIInChI=1S/C17H22FNO/c1-5-14(11-12(2)20)17(19-4)10-9-15-7-6-8-16(18)13(15)3/h5-8H,9-11H2,1-4H3/b14-5-,19-17-
InChIKeyFPSLMXSITAHSDH-FUCVGAEWSA-N
XLogP4.06
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one?
The IUPAC name of (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one (CID 144972913) is (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one.
What is the SMILES notation for (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one?
The canonical SMILES for (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one is C/C=C(CC(C)=O)\C(CCc1cccc(F)c1C)=N/C.
What is the InChIKey of (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one?
The InChIKey is FPSLMXSITAHSDH-FUCVGAEWSA-N. The full InChI is InChI=1S/C17H22FNO/c1-5-14(11-12(2)20)17(19-4)10-9-15-7-6-8-16(18)13(15)3/h5-8H,9-11H2,1-4H3/b14-5-,19-17-.
What are the key properties of (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one?
(4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one has a molecular weight of 275.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-ethylidene-7-(3-fluoro-2-methylphenyl)-5-methyliminoheptan-2-one is sourced from PubChem (CID 144972913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).