1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one

C18H19FO2 — CID 58383270

IUPAC1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(-c2ccc(C)cc2)c(F)c1OC
InChIInChI=1S/C18H19FO2/c1-4-15(20)11-14-9-10-16(17(19)18(14)21-3)13-7-5-12(2)6-8-13/h5-10H,4,11H2,1-3H3
InChIKeyYXHVLZPJLBGBPT-UHFFFAOYSA-N
MW286.35 g/mol
LogP4.33
Rot. Bonds5

About 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one

1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one (PubChem CID 58383270) has the molecular formula C18H19FO2 and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one.

Molecular Properties

Compound Name1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one
PubChem CID58383270
Molecular FormulaC18H19FO2
Molecular Weight286.35 g/mol
Exact Mass286.14
IUPAC Name1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one
SMILESCCC(=O)Cc1ccc(-c2ccc(C)cc2)c(F)c1OC
InChIInChI=1S/C18H19FO2/c1-4-15(20)11-14-9-10-16(17(19)18(14)21-3)13-7-5-12(2)6-8-13/h5-10H,4,11H2,1-3H3
InChIKeyYXHVLZPJLBGBPT-UHFFFAOYSA-N
XLogP4.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one?
The IUPAC name of 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one (CID 58383270) is 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one.
What is the SMILES notation for 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one?
The canonical SMILES for 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one is CCC(=O)Cc1ccc(-c2ccc(C)cc2)c(F)c1OC.
What is the InChIKey of 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one?
The InChIKey is YXHVLZPJLBGBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO2/c1-4-15(20)11-14-9-10-16(17(19)18(14)21-3)13-7-5-12(2)6-8-13/h5-10H,4,11H2,1-3H3.
What are the key properties of 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one?
1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one has a molecular weight of 286.35 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-2-methoxy-4-(4-methylphenyl)phenyl]butan-2-one is sourced from PubChem (CID 58383270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).