methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate

C12H11FO3 — CID 170699525

IUPACmethyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=Cc1ccc(F)c(C)c1
InChIInChI=1S/C12H11FO3/c1-8-7-9(3-5-10(8)13)4-6-11(14)12(15)16-2/h3-7H,1-2H3
InChIKeyNHALXWWVKPHWPE-UHFFFAOYSA-N
MW222.21 g/mol
LogP1.89
Rot. Bonds3

About methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate

methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate (PubChem CID 170699525) has the molecular formula C12H11FO3 and a molecular weight of 222.21 g/mol. Its IUPAC name is methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate
PubChem CID170699525
Molecular FormulaC12H11FO3
Molecular Weight222.21 g/mol
Exact Mass222.07
IUPAC Namemethyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C=Cc1ccc(F)c(C)c1
InChIInChI=1S/C12H11FO3/c1-8-7-9(3-5-10(8)13)4-6-11(14)12(15)16-2/h3-7H,1-2H3
InChIKeyNHALXWWVKPHWPE-UHFFFAOYSA-N
XLogP1.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate 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

methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
(Z)-3-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 55267143
methyl 4-(3-bromophenyl)-2-oxobut-3-enoate
CID 70700454
methyl 2-oxo-4-(3,4,5-trimethoxyphenyl)but-3-enoate
CID 71350536
5-(4-fluoro-3-methylphenyl)pent-4-enoic acid
CID 171372503
(E)-N-(4-fluoro-3-methylphenyl)-3-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 6041461
(E)-1-(4-fluoro-3-methylphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 39369358
4-[(E)-3-(4-fluoro-3-methylphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 82640426
methyl 5-(3-amino-3-oxoprop-1-enyl)-2-fluorobenzoate
CID 169482221
(E)-3-(1,3-benzodioxol-5-yl)-1-(4-fluoro-3-methylphenyl)prop-2-en-1-one
CID 39384253
(E)-3-[2-fluoro-5-(3-methoxy-3-oxoprop-1-enyl)phenyl]prop-2-enoic acid
CID 169479604
methyl 2-[[2-(4-fluoro-3-methylphenyl)-2-methylpropyl]amino]-2-oxoacetate
CID 115142662

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate (CID 170699525) is methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate is COC(=O)C(=O)C=Cc1ccc(F)c(C)c1.
What is the InChIKey of methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate?
The InChIKey is NHALXWWVKPHWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FO3/c1-8-7-9(3-5-10(8)13)4-6-11(14)12(15)16-2/h3-7H,1-2H3.
What are the key properties of methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate?
methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate has a molecular weight of 222.21 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-3-methylphenyl)-2-oxobut-3-enoate is sourced from PubChem (CID 170699525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).