(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

C16H12FNO2 — CID 39149114

IUPAC(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(F)cc2)cc1O
InChIInChI=1S/C16H12FNO2/c1-20-16-7-2-11(9-15(16)19)8-13(10-18)12-3-5-14(17)6-4-12/h2-9,19H,1H3/b13-8-
InChIKeyQLGNFHUFORAZJY-JYRVWZFOSA-N
MW269.28 g/mol
LogP3.60
Rot. Bonds3

About (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile

(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (PubChem CID 39149114) has the molecular formula C16H12FNO2 and a molecular weight of 269.28 g/mol. Its IUPAC name is (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
PubChem CID39149114
Molecular FormulaC16H12FNO2
Molecular Weight269.28 g/mol
Exact Mass269.09
IUPAC Name(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccc(F)cc2)cc1O
InChIInChI=1S/C16H12FNO2/c1-20-16-7-2-11(9-15(16)19)8-13(10-18)12-3-5-14(17)6-4-12/h2-9,19H,1H3/b13-8-
InChIKeyQLGNFHUFORAZJY-JYRVWZFOSA-N
XLogP3.60
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 3443641
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 39114487
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21374752
(Z)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-methoxyphenyl)prop-2-enenitrile
CID 124669632
(E)-3-(4-hydroxy-3-methoxyphenyl)-2-(4-iodophenyl)prop-2-enenitrile
CID 126373200
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
(E)-3-(5-chloro-2-methoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 1248348
(Z)-3-(4-fluorophenyl)-2-(2,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 174914424
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile (CID 39149114) is (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccc(F)cc2)cc1O.
What is the InChIKey of (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is QLGNFHUFORAZJY-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H12FNO2/c1-20-16-7-2-11(9-15(16)19)8-13(10-18)12-3-5-14(17)6-4-12/h2-9,19H,1H3/b13-8-.
What are the key properties of (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile?
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 269.28 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 39149114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).