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

C26H21F2NO2 — CID 126394589

IUPAC(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H21F2NO2/c1-3-5-21-12-19(13-22(16-29)20-6-4-7-24(28)15-20)14-25(30-2)26(21)31-17-18-8-10-23(27)11-9-18/h3-4,6-15H,1,5,17H2,2H3/b22-13-
InChIKeyDHIOOBDYWPTIIE-XKZIYDEJSA-N
MW417.46 g/mol
LogP6.35
Rot. Bonds8

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

(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile (PubChem CID 126394589) has the molecular formula C26H21F2NO2 and a molecular weight of 417.46 g/mol. Its IUPAC name is (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
PubChem CID126394589
Molecular FormulaC26H21F2NO2
Molecular Weight417.46 g/mol
Exact Mass417.15
IUPAC Name(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
SMILESC=CCc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H21F2NO2/c1-3-5-21-12-19(13-22(16-29)20-6-4-7-24(28)15-20)14-25(30-2)26(21)31-17-18-8-10-23(27)11-9-18/h3-4,6-15H,1,5,17H2,2H3/b22-13-
InChIKeyDHIOOBDYWPTIIE-XKZIYDEJSA-N
XLogP6.35
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.35
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)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396184
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398472
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
(E)-3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398697
(E)-2-(3-fluorophenyl)-3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enenitrile
CID 2231404
(E)-3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126395225
(NZ)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]hydroxylamine
CID 126081313
(E)-2-(3-fluorophenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enenitrile
CID 126398654
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126078579
(E)-3-[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126376299
(E)-2-(3-fluorophenyl)-3-(3-iodo-4,5-dimethoxyphenyl)prop-2-enenitrile
CID 1250153
(Z)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652447

Frequently Asked Questions

What is the IUPAC name of (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile?
The IUPAC name of (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile (CID 126394589) is (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile is C=CCc1cc(/C=C(/C#N)c2cccc(F)c2)cc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile?
The InChIKey is DHIOOBDYWPTIIE-XKZIYDEJSA-N. The full InChI is InChI=1S/C26H21F2NO2/c1-3-5-21-12-19(13-22(16-29)20-6-4-7-24(28)15-20)14-25(30-2)26(21)31-17-18-8-10-23(27)11-9-18/h3-4,6-15H,1,5,17H2,2H3/b22-13-.
What are the key properties of (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile?
(E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile has a molecular weight of 417.46 g/mol, XLogP of 6.35, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile is sourced from PubChem (CID 126394589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).