(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

C18H14FNO2 — CID 9337235

IUPAC(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccccc2F)cc(C)c1O
InChIInChI=1S/C18H14FNO2/c1-11-7-13(8-12(2)17(11)21)9-14(10-20)18(22)15-5-3-4-6-16(15)19/h3-9,21H,1-2H3/b14-9+
InChIKeyMGESDQDXNGQTBO-NTEUORMPSA-N
MW295.31 g/mol
LogP3.94
Rot. Bonds3

About (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile

(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (PubChem CID 9337235) has the molecular formula C18H14FNO2 and a molecular weight of 295.31 g/mol. Its IUPAC name is (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
PubChem CID9337235
Molecular FormulaC18H14FNO2
Molecular Weight295.31 g/mol
Exact Mass295.10
IUPAC Name(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile
SMILESCc1cc(/C=C(\C#N)C(=O)c2ccccc2F)cc(C)c1O
InChIInChI=1S/C18H14FNO2/c1-11-7-13(8-12(2)17(11)21)9-14(10-20)18(22)15-5-3-4-6-16(15)19/h3-9,21H,1-2H3/b14-9+
InChIKeyMGESDQDXNGQTBO-NTEUORMPSA-N
XLogP3.94
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 53.94
H-Bond Donors ≤ 51
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'}

Analyze (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile 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

(E)-2-(2-fluorobenzoyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 9337068
(E)-3-(3-chloro-5-ethoxy-4-hydroxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337285
(E)-3-(4-ethoxyphenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337040
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337141
(E)-3-(4-bromothiophen-2-yl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337234
(E)-3-(4-chloro-3-nitrophenyl)-2-(2-fluorobenzoyl)prop-2-enenitrile
CID 9337062
(E)-3-[4-(difluoromethoxy)-3,5-dimethylphenyl]-2-(2-methoxybenzoyl)prop-2-enenitrile
CID 9336653
tert-butyl [4-[(E)-2-cyano-3-(2-fluorophenyl)-3-oxoprop-1-enyl]-2-methoxyphenyl] carbonate
CID 9337111
(E)-2-(2-fluorobenzoyl)-3-[3-methoxy-4-(thiophen-2-ylmethoxy)phenyl]prop-2-enenitrile
CID 9337488
3-(3,4-dichlorophenyl)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 5201829
(E)-3-[4-(dimethylamino)phenyl]-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]prop-2-enenitrile
CID 6249236
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile (CID 9337235) is (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is Cc1cc(/C=C(\C#N)C(=O)c2ccccc2F)cc(C)c1O.
What is the InChIKey of (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
The InChIKey is MGESDQDXNGQTBO-NTEUORMPSA-N. The full InChI is InChI=1S/C18H14FNO2/c1-11-7-13(8-12(2)17(11)21)9-14(10-20)18(22)15-5-3-4-6-16(15)19/h3-9,21H,1-2H3/b14-9+.
What are the key properties of (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile?
(E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile has a molecular weight of 295.31 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorobenzoyl)-3-(4-hydroxy-3,5-dimethylphenyl)prop-2-enenitrile is sourced from PubChem (CID 9337235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).