1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one

C12H13FO2 — CID 130757454

IUPAC1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1cc(F)cc(C(=O)C=C(C)C)c1
InChIInChI=1S/C12H13FO2/c1-8(2)4-12(14)9-5-10(13)7-11(6-9)15-3/h4-7H,1-3H3
InChIKeyXZGZPSBTFFYQAZ-UHFFFAOYSA-N
MW208.23 g/mol
LogP2.98
Rot. Bonds3

About 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one

1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one (PubChem CID 130757454) has the molecular formula C12H13FO2 and a molecular weight of 208.23 g/mol. Its IUPAC name is 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one
PubChem CID130757454
Molecular FormulaC12H13FO2
Molecular Weight208.23 g/mol
Exact Mass208.09
IUPAC Name1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1cc(F)cc(C(=O)C=C(C)C)c1
InChIInChI=1S/C12H13FO2/c1-8(2)4-12(14)9-5-10(13)7-11(6-9)15-3/h4-7H,1-3H3
InChIKeyXZGZPSBTFFYQAZ-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-1-(3-fluoro-5-methoxyphenyl)ethanone
CID 126972003
1-(5-fluoro-3-pyridinyl)-3-methylbut-2-en-1-one
CID 105112750
1-(3-fluoro-5-methoxyphenyl)-3,3-dimethylbutan-1-one
CID 146006763
1-(3,5-dimethoxyphenyl)ethanone;ethane
CID 142226820
3,5-dimethoxybenzoyl fluoride
CID 102051744
(Z)-3-(3,5-difluorophenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421507
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
CID 14222811
4-(3-fluoro-5-methoxyphenyl)benzoic acid
CID 68930625
methyl 3-(3-fluoro-5-methoxyphenyl)propanoate
CID 68895290
(3-fluoro-5-methoxyphenyl)-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanone
CID 171947393
(3,4-dimethoxy-5-nitrophenyl)-(3-fluoro-5-methoxyphenyl)methanone
CID 172740515
(E)-3-(3,5-dimethoxyphenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 8856238

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one (CID 130757454) is 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one is COc1cc(F)cc(C(=O)C=C(C)C)c1.
What is the InChIKey of 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one?
The InChIKey is XZGZPSBTFFYQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO2/c1-8(2)4-12(14)9-5-10(13)7-11(6-9)15-3/h4-7H,1-3H3.
What are the key properties of 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one?
1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one has a molecular weight of 208.23 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methoxyphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 130757454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).