(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile

C27H24BrNO2 — CID 126078579

IUPAC(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)c2ccccc2)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C27H24BrNO2/c1-3-8-23-15-21(16-24(18-29)22-9-6-5-7-10-22)17-26(30-4-2)27(23)31-19-20-11-13-25(28)14-12-20/h3,5-7,9-17H,1,4,8,19H2,2H3/b24-16+
InChIKeyMNAQNOLPMWTVNL-LFVJCYFKSA-N
MW474.40 g/mol
LogP7.22
Rot. Bonds9

About (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile

(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile (PubChem CID 126078579) has the molecular formula C27H24BrNO2 and a molecular weight of 474.40 g/mol. Its IUPAC name is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
PubChem CID126078579
Molecular FormulaC27H24BrNO2
Molecular Weight474.40 g/mol
Exact Mass473.10
IUPAC Name(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
SMILESC=CCc1cc(/C=C(\C#N)c2ccccc2)cc(OCC)c1OCc1ccc(Br)cc1
InChIInChI=1S/C27H24BrNO2/c1-3-8-23-15-21(16-24(18-29)22-9-6-5-7-10-22)17-26(30-4-2)27(23)31-19-20-11-13-25(28)14-12-20/h3,5-7,9-17H,1,4,8,19H2,2H3/b24-16+
InChIKeyMNAQNOLPMWTVNL-LFVJCYFKSA-N
XLogP7.22
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.40
LogP ≤ 57.22
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-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 126375979
(E)-2-(1H-benzimidazol-2-yl)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126070664
(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396184
(Z)-3-(3-ethoxy-4-phenylmethoxy-5-prop-2-enylphenyl)-2-naphthalen-1-ylprop-2-enenitrile
CID 126331257
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
4-[[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]-2-ethoxy-6-prop-2-enylphenoxy]methyl]benzoic acid
CID 126069956
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126235523
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126372287
(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)-2-(3-fluorophenyl)-3-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enenitrile
CID 126394589
3-[3-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-bromophenyl)prop-2-enenitrile
CID 23791769

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile (CID 126078579) is (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile is C=CCc1cc(/C=C(\C#N)c2ccccc2)cc(OCC)c1OCc1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?
The InChIKey is MNAQNOLPMWTVNL-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H24BrNO2/c1-3-8-23-15-21(16-24(18-29)22-9-6-5-7-10-22)17-26(30-4-2)27(23)31-19-20-11-13-25(28)14-12-20/h3,5-7,9-17H,1,4,8,19H2,2H3/b24-16+.
What are the key properties of (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile?
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile has a molecular weight of 474.40 g/mol, XLogP of 7.22, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126078579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).