methyl (E)-4-(2,4-difluorophenyl)but-3-enoate

C11H10F2O2 — CID 165430996

IUPACmethyl (E)-4-(2,4-difluorophenyl)but-3-enoate
SMILESCOC(=O)C/C=C/c1ccc(F)cc1F
InChIInChI=1S/C11H10F2O2/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyZGBUGCBPHIAMBV-NSCUHMNNSA-N
MW212.19 g/mol
LogP2.54
Rot. Bonds3

About methyl (E)-4-(2,4-difluorophenyl)but-3-enoate

methyl (E)-4-(2,4-difluorophenyl)but-3-enoate (PubChem CID 165430996) has the molecular formula C11H10F2O2 and a molecular weight of 212.19 g/mol. Its IUPAC name is methyl (E)-4-(2,4-difluorophenyl)but-3-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(2,4-difluorophenyl)but-3-enoate
PubChem CID165430996
Molecular FormulaC11H10F2O2
Molecular Weight212.19 g/mol
Exact Mass212.06
IUPAC Namemethyl (E)-4-(2,4-difluorophenyl)but-3-enoate
SMILESCOC(=O)C/C=C/c1ccc(F)cc1F
InChIInChI=1S/C11H10F2O2/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h2-3,5-7H,4H2,1H3/b3-2+
InChIKeyZGBUGCBPHIAMBV-NSCUHMNNSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.19
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze methyl (E)-4-(2,4-difluorophenyl)but-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

ethyl 4-(2,4-difluorophenyl)but-3-enoate
CID 170795691
methyl 4-(4-cyano-2-fluorophenyl)but-3-enoate
CID 170500893
methyl 4-(2-fluoro-4-sulfamoylphenyl)but-3-enoate
CID 170501540
methyl 4-(3-fluoro-2-methylphenyl)but-3-enoate
CID 170500422
methyl 4-(4-chloro-2-methoxyphenyl)but-3-enoate
CID 170500761
methyl 4-(3-chloro-5-fluoro-2-hydroxyphenyl)but-3-enoate
CID 170500822
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
(E,2S)-2-amino-5-(2,4-difluorophenyl)pent-4-enoic acid
CID 135033268
methyl 4-(3-fluoro-5-hydroxyphenyl)but-3-enoate
CID 170500473
methyl 4-(3-fluoro-5-methylphenyl)but-3-enoate
CID 170500418
benzyl N-[3-(2,4-difluorophenyl)prop-2-enyl]carbamate
CID 169471158
methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(2,4-difluorophenyl)but-3-enoate?
The IUPAC name of methyl (E)-4-(2,4-difluorophenyl)but-3-enoate (CID 165430996) is methyl (E)-4-(2,4-difluorophenyl)but-3-enoate.
What is the SMILES notation for methyl (E)-4-(2,4-difluorophenyl)but-3-enoate?
The canonical SMILES for methyl (E)-4-(2,4-difluorophenyl)but-3-enoate is COC(=O)C/C=C/c1ccc(F)cc1F.
What is the InChIKey of methyl (E)-4-(2,4-difluorophenyl)but-3-enoate?
The InChIKey is ZGBUGCBPHIAMBV-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H10F2O2/c1-15-11(14)4-2-3-8-5-6-9(12)7-10(8)13/h2-3,5-7H,4H2,1H3/b3-2+.
What are the key properties of methyl (E)-4-(2,4-difluorophenyl)but-3-enoate?
methyl (E)-4-(2,4-difluorophenyl)but-3-enoate has a molecular weight of 212.19 g/mol, XLogP of 2.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(2,4-difluorophenyl)but-3-enoate is sourced from PubChem (CID 165430996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).