methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate

C17H14F2O2 — CID 82543597

IUPACmethyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccccc2F)c1
InChIInChI=1S/C17H14F2O2/c1-11(9-17(20)21-2)12-7-8-16(19)14(10-12)13-5-3-4-6-15(13)18/h3-10H,1-2H3/b11-9+
InChIKeyZVWSWIJCJQCCPD-PKNBQFBNSA-N
MW288.29 g/mol
LogP4.21
Rot. Bonds3

About methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate

methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate (PubChem CID 82543597) has the molecular formula C17H14F2O2 and a molecular weight of 288.29 g/mol. Its IUPAC name is methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
PubChem CID82543597
Molecular FormulaC17H14F2O2
Molecular Weight288.29 g/mol
Exact Mass288.10
IUPAC Namemethyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate
SMILESCOC(=O)/C=C(\C)c1ccc(F)c(-c2ccccc2F)c1
InChIInChI=1S/C17H14F2O2/c1-11(9-17(20)21-2)12-7-8-16(19)14(10-12)13-5-3-4-6-15(13)18/h3-10H,1-2H3/b11-9+
InChIKeyZVWSWIJCJQCCPD-PKNBQFBNSA-N
XLogP4.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-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)-3-[4-fluoro-3-(4-methoxyphenyl)phenyl]but-2-enoate
CID 82543563
3-[2-fluoro-5-[(E)-4-methoxy-4-oxobut-2-en-2-yl]phenyl]benzoic acid
CID 110447244
methyl (E)-3-[3-(3,4-dimethoxyphenyl)-4-fluorophenyl]but-2-enoate
CID 110447315
methyl 3-naphthalen-2-ylbut-2-enoate
CID 54449907
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl (E)-3-[3-(3-fluoro-4-methoxyphenyl)-4-methoxyphenyl]but-2-enoate
CID 110447278
methyl (E)-3-[3-(2-methoxyphenyl)phenyl]but-2-enoate
CID 82543553
methyl (E)-3-(4-methoxyphenyl)but-2-enoate
CID 11074539
methyl (E)-5-[3-(2-fluorophenyl)phenyl]-3-methylpent-2-enoate
CID 82543594
methyl 4-fluoro-3-naphthalen-1-ylbenzoate
CID 75488354
methyl (E)-3-(4-methoxy-3-pyrimidin-5-ylphenyl)but-2-enoate
CID 82543705
methyl (Z)-3-(3,5-dimethylphenyl)but-2-enoate
CID 11790323

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate?
The IUPAC name of methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate (CID 82543597) is methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate?
The canonical SMILES for methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate is COC(=O)/C=C(\C)c1ccc(F)c(-c2ccccc2F)c1.
What is the InChIKey of methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate?
The InChIKey is ZVWSWIJCJQCCPD-PKNBQFBNSA-N. The full InChI is InChI=1S/C17H14F2O2/c1-11(9-17(20)21-2)12-7-8-16(19)14(10-12)13-5-3-4-6-15(13)18/h3-10H,1-2H3/b11-9+.
What are the key properties of methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate?
methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate has a molecular weight of 288.29 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-fluoro-3-(2-fluorophenyl)phenyl]but-2-enoate is sourced from PubChem (CID 82543597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).