(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile

C17H11F2NO2 — CID 8828834

IUPAC(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C17H11F2NO2/c1-22-13-7-5-11(6-8-13)17(21)12(10-20)9-14-15(18)3-2-4-16(14)19/h2-9H,1H3/b12-9+
InChIKeyLZRJJOQKHYCPPJ-FMIVXFBMSA-N
MW299.28 g/mol
LogP3.76
Rot. Bonds4

About (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile

(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile (PubChem CID 8828834) has the molecular formula C17H11F2NO2 and a molecular weight of 299.28 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
PubChem CID8828834
Molecular FormulaC17H11F2NO2
Molecular Weight299.28 g/mol
Exact Mass299.08
IUPAC Name(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
SMILESCOc1ccc(C(=O)/C(C#N)=C/c2c(F)cccc2F)cc1
InChIInChI=1S/C17H11F2NO2/c1-22-13-7-5-11(6-8-13)17(21)12(10-20)9-14-15(18)3-2-4-16(14)19/h2-9H,1H3/b12-9+
InChIKeyLZRJJOQKHYCPPJ-FMIVXFBMSA-N
XLogP3.76
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 53.76
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

2-(4-methoxybenzoyl)-3-(3-methylphenyl)prop-2-enenitrile
CID 4828488
4-[(E)-2-cyano-3-(4-methoxyphenyl)-3-oxoprop-1-enyl]benzoate
CID 8828787
(E)-2-(4-methoxybenzoyl)-3-(2,4,5-trimethylphenyl)prop-2-enenitrile
CID 8828969
(E)-3-[4-(dimethylamino)phenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8685083
(E)-3-(3-ethoxy-2-methoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828931
methyl (E)-2-cyano-3-(2-fluoro-6-methylphenyl)prop-2-enoate
CID 102229217
methyl (Z)-3-(2-chloro-6-fluorophenyl)-2-cyanoprop-2-enoate
CID 2688348
methyl (E)-2-cyano-3-(2-fluoro-6-iodophenyl)prop-2-enoate
CID 102229220
(1E)-N-[(2,6-difluorophenyl)methoxy]-2-(4-methoxyphenyl)-2-oxoethanimidoyl cyanide
CID 134125805
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828924
2-cyano-3-(2,3-difluorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 72688933
(Z)-2-(2,6-dichlorobenzoyl)-3-(4-methoxyphenyl)prop-2-enenitrile
CID 47046373

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile (CID 8828834) is (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile is COc1ccc(C(=O)/C(C#N)=C/c2c(F)cccc2F)cc1.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
The InChIKey is LZRJJOQKHYCPPJ-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H11F2NO2/c1-22-13-7-5-11(6-8-13)17(21)12(10-20)9-14-15(18)3-2-4-16(14)19/h2-9H,1H3/b12-9+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile?
(E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile has a molecular weight of 299.28 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-2-(4-methoxybenzoyl)prop-2-enenitrile is sourced from PubChem (CID 8828834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).