1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one

C12H15FO3 — CID 115815632

IUPAC1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C12H15FO3/c1-15-7-3-4-11(14)9-5-6-10(13)12(8-9)16-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIOADHOSJUKEYIG-UHFFFAOYSA-N
MW226.25 g/mol
LogP2.44
Rot. Bonds6

About 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one

1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one (PubChem CID 115815632) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
PubChem CID115815632
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one
SMILESCOCCCC(=O)c1ccc(F)c(OC)c1
InChIInChI=1S/C12H15FO3/c1-15-7-3-4-11(14)9-5-6-10(13)12(8-9)16-2/h5-6,8H,3-4,7H2,1-2H3
InChIKeyIOADHOSJUKEYIG-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
3-amino-1-(4-fluoro-3-methoxyphenyl)propan-1-one
CID 82606899
1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
1-(4-chloro-3-fluorophenyl)-4-methoxybutan-1-one
CID 107996822
1-(4-fluoro-3-methoxyphenyl)-3-(4-methoxyphenyl)propan-1-one
CID 114974368
ethyl 4-(4-fluoro-3-methoxyphenyl)-4-oxobutanoate
CID 114016246
2-(4-ethylphenyl)-1-(4-fluoro-3-methoxyphenyl)ethanone
CID 114963475
1-(3,5-difluorophenyl)-4-methoxybutan-1-one
CID 62619901
1-(3,4-dichlorophenyl)-4-methoxybutan-1-one
CID 65091899
5-amino-1-(3-fluoro-4-methoxyphenyl)pentan-1-one
CID 116571948
4-methoxy-1-(3-methoxyphenyl)butan-1-one
CID 62620743
6-amino-1-(3-fluoro-4-methoxyphenyl)hexan-1-one
CID 116549979

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one?
The IUPAC name of 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one (CID 115815632) is 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one.
What is the SMILES notation for 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one?
The canonical SMILES for 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one is COCCCC(=O)c1ccc(F)c(OC)c1.
What is the InChIKey of 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one?
The InChIKey is IOADHOSJUKEYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-15-7-3-4-11(14)9-5-6-10(13)12(8-9)16-2/h5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one?
1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one has a molecular weight of 226.25 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-3-methoxyphenyl)-4-methoxybutan-1-one is sourced from PubChem (CID 115815632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).