ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate

C13H12FNO2 — CID 102204335

IUPACethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(F)c1C
InChIInChI=1S/C13H12FNO2/c1-3-17-13(16)11(8-15)7-10-5-4-6-12(14)9(10)2/h4-7H,3H2,1-2H3/b11-7+
InChIKeyGBAVDHPLNKPKMD-YRNVUSSQSA-N
MW233.24 g/mol
LogP2.60
Rot. Bonds3

About ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate (PubChem CID 102204335) has the molecular formula C13H12FNO2 and a molecular weight of 233.24 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
PubChem CID102204335
Molecular FormulaC13H12FNO2
Molecular Weight233.24 g/mol
Exact Mass233.09
IUPAC Nameethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1cccc(F)c1C
InChIInChI=1S/C13H12FNO2/c1-3-17-13(16)11(8-15)7-10-5-4-6-12(14)9(10)2/h4-7H,3H2,1-2H3/b11-7+
InChIKeyGBAVDHPLNKPKMD-YRNVUSSQSA-N
XLogP2.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.24
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
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2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
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CID 803189
ethyl (E)-2-cyano-3-[2-[3-[2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]propoxy]phenyl]prop-2-enoate
CID 101074217
ethyl 3-(2-butoxyphenyl)-2-cyanoprop-2-enoate
CID 4778537
ethyl (E)-2-cyano-3-[8-(dimethylamino)naphthalen-1-yl]prop-2-enoate
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2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 6209414
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
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CID 733994
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate (CID 102204335) is ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1cccc(F)c1C.
What is the InChIKey of ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate?
The InChIKey is GBAVDHPLNKPKMD-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H12FNO2/c1-3-17-13(16)11(8-15)7-10-5-4-6-12(14)9(10)2/h4-7H,3H2,1-2H3/b11-7+.
What are the key properties of ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate has a molecular weight of 233.24 g/mol, XLogP of 2.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate is sourced from PubChem (CID 102204335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).