(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

C24H20FNO2 — CID 124548617

IUPAC(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C24H20FNO2/c1-2-27-24-15-19(14-20(16-26)21-10-6-7-11-22(21)25)12-13-23(24)28-17-18-8-4-3-5-9-18/h3-15H,2,17H2,1H3/b20-14-
InChIKeyFGKGTDYUPQDHLM-ZHZULCJRSA-N
MW373.43 g/mol
LogP5.87
Rot. Bonds7

About (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile

(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (PubChem CID 124548617) has the molecular formula C24H20FNO2 and a molecular weight of 373.43 g/mol. Its IUPAC name is (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
PubChem CID124548617
Molecular FormulaC24H20FNO2
Molecular Weight373.43 g/mol
Exact Mass373.15
IUPAC Name(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccccc1
InChIInChI=1S/C24H20FNO2/c1-2-27-24-15-19(14-20(16-26)21-10-6-7-11-22(21)25)12-13-23(24)28-17-18-8-4-3-5-9-18/h3-15H,2,17H2,1H3/b20-14-
InChIKeyFGKGTDYUPQDHLM-ZHZULCJRSA-N
XLogP5.87
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.43
LogP ≤ 55.87
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

3-(3-ethoxy-4-methoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3457361
(E)-2-(2-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enenitrile
CID 124549676
3-(3-ethoxy-5-iodo-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3410954
3-(4-ethoxy-3-iodophenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 3270390
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
(E)-3-[3-bromo-5-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(2-fluorophenyl)prop-2-enenitrile
CID 126375792
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
4-[[4-[2-cyano-2-(2-fluorophenyl)ethenyl]-2-iodophenoxy]methyl]benzoic acid
CID 3997535
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
(E)-2-(2-fluorophenyl)-3-[3-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enenitrile
CID 124548966
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile (CID 124548617) is (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccccc2F)ccc1OCc1ccccc1.
What is the InChIKey of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
The InChIKey is FGKGTDYUPQDHLM-ZHZULCJRSA-N. The full InChI is InChI=1S/C24H20FNO2/c1-2-27-24-15-19(14-20(16-26)21-10-6-7-11-22(21)25)12-13-23(24)28-17-18-8-4-3-5-9-18/h3-15H,2,17H2,1H3/b20-14-.
What are the key properties of (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile?
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile has a molecular weight of 373.43 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 124548617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).