ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate

C13H11F2NO3 — CID 134366532

IUPACethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(F)cc(OC)cc1F
InChIInChI=1S/C13H11F2NO3/c1-3-19-13(17)8(7-16)4-10-11(14)5-9(18-2)6-12(10)15/h4-6H,3H2,1-2H3/b8-4+
InChIKeyCTUMGLAUWRVLOS-XBXARRHUSA-N
MW267.23 g/mol
LogP2.44
Rot. Bonds4

About ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate

ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate (PubChem CID 134366532) has the molecular formula C13H11F2NO3 and a molecular weight of 267.23 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
PubChem CID134366532
Molecular FormulaC13H11F2NO3
Molecular Weight267.23 g/mol
Exact Mass267.07
IUPAC Nameethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1c(F)cc(OC)cc1F
InChIInChI=1S/C13H11F2NO3/c1-3-19-13(17)8(7-16)4-10-11(14)5-9(18-2)6-12(10)15/h4-6H,3H2,1-2H3/b8-4+
InChIKeyCTUMGLAUWRVLOS-XBXARRHUSA-N
XLogP2.44
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-cyano-3-(2,3,5,6-tetramethylphenyl)prop-2-enoate
CID 678466
ethyl (E)-2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 5376699
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
ethyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 803189
ethyl (E)-2-cyano-3-(3-fluoro-2-methylphenyl)prop-2-enoate
CID 102204335
ethyl 3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate
CID 76571776
ethyl (E)-2-cyano-3-[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]prop-2-enoate
CID 7317179
ethyl (E)-2-cyano-4-(4-methoxyphenyl)-4-oxobut-2-enoate
CID 13295310
[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)-2-ethoxyphenyl] 3,5-dimethoxybenzoate
CID 4578053
ethyl (Z)-2-cyano-3-(3-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 50871424
ethyl 2-cyano-3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enoate
CID 2826890
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate (CID 134366532) is ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate is CCOC(=O)/C(C#N)=C/c1c(F)cc(OC)cc1F.
What is the InChIKey of ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
The InChIKey is CTUMGLAUWRVLOS-XBXARRHUSA-N. The full InChI is InChI=1S/C13H11F2NO3/c1-3-19-13(17)8(7-16)4-10-11(14)5-9(18-2)6-12(10)15/h4-6H,3H2,1-2H3/b8-4+.
What are the key properties of ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate?
ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate has a molecular weight of 267.23 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-(2,6-difluoro-4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 134366532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).