(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

C23H17F2NO2 — CID 124549676

IUPAC(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H17F2NO2/c1-27-23-13-17(12-18(14-26)20-4-2-3-5-21(20)25)8-11-22(23)28-15-16-6-9-19(24)10-7-16/h2-13H,15H2,1H3/b18-12-
InChIKeyDGWKYWUBDVBWQE-PDGQHHTCSA-N
MW377.39 g/mol
LogP5.62
Rot. Bonds6

About (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile

(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (PubChem CID 124549676) has the molecular formula C23H17F2NO2 and a molecular weight of 377.39 g/mol. Its IUPAC name is (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
PubChem CID124549676
Molecular FormulaC23H17F2NO2
Molecular Weight377.39 g/mol
Exact Mass377.12
IUPAC Name(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
SMILESCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C23H17F2NO2/c1-27-23-13-17(12-18(14-26)20-4-2-3-5-21(20)25)8-11-22(23)28-15-16-6-9-19(24)10-7-16/h2-13H,15H2,1H3/b18-12-
InChIKeyDGWKYWUBDVBWQE-PDGQHHTCSA-N
XLogP5.62
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.39
LogP ≤ 55.62
H-Bond Donors ≤ 50
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

2-(2-chlorophenyl)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 5133631
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380
3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
2-(2-chlorophenyl)-3-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 3466103
3-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 4534083
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375801
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 3-methylbutanoate
CID 39114154
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 2-(2,6-dimethylphenoxy)acetate
CID 39114207
4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
CID 3997535

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile (CID 124549676) is (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is COc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccc(F)cc1.
What is the InChIKey of (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
The InChIKey is DGWKYWUBDVBWQE-PDGQHHTCSA-N. The full InChI is InChI=1S/C23H17F2NO2/c1-27-23-13-17(12-18(14-26)20-4-2-3-5-21(20)25)8-11-22(23)28-15-16-6-9-19(24)10-7-16/h2-13H,15H2,1H3/b18-12-.
What are the key properties of (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile?
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile has a molecular weight of 377.39 g/mol, XLogP of 5.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile is sourced from PubChem (CID 124549676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).