(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile

C28H26FNO2 — CID 126396184

IUPAC(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OCC)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H26FNO2/c1-4-7-24-14-22(15-25(18-30)23-8-6-9-26(29)17-23)16-27(31-5-2)28(24)32-19-21-12-10-20(3)11-13-21/h4,6,8-17H,1,5,7,19H2,2-3H3/b25-15-
InChIKeyJAUNBAIJTCSOIV-MYYYXRDXSA-N
MW427.52 g/mol
LogP6.90
Rot. Bonds9

About (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126396184) has the molecular formula C28H26FNO2 and a molecular weight of 427.52 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126396184
Molecular FormulaC28H26FNO2
Molecular Weight427.52 g/mol
Exact Mass427.19
IUPAC Name(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OCC)c1OCc1ccc(C)cc1
InChIInChI=1S/C28H26FNO2/c1-4-7-24-14-22(15-25(18-30)23-8-6-9-26(29)17-23)16-27(31-5-2)28(24)32-19-21-12-10-20(3)11-13-21/h4,6,8-17H,1,5,7,19H2,2-3H3/b25-15-
InChIKeyJAUNBAIJTCSOIV-MYYYXRDXSA-N
XLogP6.90
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126394589
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126078579
(E)-3-[3-ethoxy-4-(naphthalen-1-ylmethoxy)-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375275
(E)-3-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375266
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126375979
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126331257
(Z)-3-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652499
(E)-3-[3-ethoxy-5-iodo-4-[(4-nitrophenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396044
(Z)-3-(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 954941
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile (CID 126396184) is (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile is C=CCc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OCC)c1OCc1ccc(C)cc1.
What is the InChIKey of (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is JAUNBAIJTCSOIV-MYYYXRDXSA-N. The full InChI is InChI=1S/C28H26FNO2/c1-4-7-24-14-22(15-25(18-30)23-8-6-9-26(29)17-23)16-27(31-5-2)28(24)32-19-21-12-10-20(3)11-13-21/h4,6,8-17H,1,5,7,19H2,2-3H3/b25-15-.
What are the key properties of (E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 427.52 g/mol, XLogP of 6.90, 9 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-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126396184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).