(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile

C18H14BrNO — CID 2263672

IUPAC(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
SMILESC=CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1Br
InChIInChI=1S/C18H14BrNO/c1-2-10-21-18-9-8-14(12-17(18)19)11-16(13-20)15-6-4-3-5-7-15/h2-9,11-12H,1,10H2/b16-11+
InChIKeyGGLWUFFCPAKCAW-LFIBNONCSA-N
MW340.22 g/mol
LogP5.08
Rot. Bonds5

About (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile

(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 2263672) has the molecular formula C18H14BrNO and a molecular weight of 340.22 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID2263672
Molecular FormulaC18H14BrNO
Molecular Weight340.22 g/mol
Exact Mass339.03
IUPAC Name(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
SMILESC=CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1Br
InChIInChI=1S/C18H14BrNO/c1-2-10-21-18-9-8-14(12-17(18)19)11-16(13-20)15-6-4-3-5-7-15/h2-9,11-12H,1,10H2/b16-11+
InChIKeyGGLWUFFCPAKCAW-LFIBNONCSA-N
XLogP5.08
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.22
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenoxy]acetic acid
CID 126055874
[2-bromo-4-[(Z)-2-cyano-2-phenylethenyl]phenyl] benzenesulfonate
CID 126079135
2-[2-bromo-4-[2-cyano-2-(4-fluorophenyl)ethenyl]phenoxy]acetic acid
CID 1266361
2-[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]acetic acid
CID 21374902
4-[2-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]-1-cyanoethenyl]benzoic acid
CID 3533028
2-[[2-bromo-4-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 21374741
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374888
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 2-(2,4-dibromophenoxy)acetate
CID 19170658
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 126365400
3-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3913503
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile (CID 2263672) is (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile is C=CCOc1ccc(/C=C(\C#N)c2ccccc2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is GGLWUFFCPAKCAW-LFIBNONCSA-N. The full InChI is InChI=1S/C18H14BrNO/c1-2-10-21-18-9-8-14(12-17(18)19)11-16(13-20)15-6-4-3-5-7-15/h2-9,11-12H,1,10H2/b16-11+.
What are the key properties of (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile?
(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 340.22 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 2263672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).