(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile

C24H20BrNO2 — CID 126364346

IUPAC(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO2/c1-2-27-24-15-19(14-21(16-26)20-6-4-3-5-7-20)10-13-23(24)28-17-18-8-11-22(25)12-9-18/h3-15H,2,17H2,1H3/b21-14-
InChIKeyBCCROGKBQWIMSH-STZFKDTASA-N
MW434.33 g/mol
LogP6.49
Rot. Bonds7

About (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile

(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile (PubChem CID 126364346) has the molecular formula C24H20BrNO2 and a molecular weight of 434.33 g/mol. Its IUPAC name is (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
PubChem CID126364346
Molecular FormulaC24H20BrNO2
Molecular Weight434.33 g/mol
Exact Mass433.07
IUPAC Name(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C24H20BrNO2/c1-2-27-24-15-19(14-21(16-26)20-6-4-3-5-7-20)10-13-23(24)28-17-18-8-11-22(25)12-9-18/h3-15H,2,17H2,1H3/b21-14-
InChIKeyBCCROGKBQWIMSH-STZFKDTASA-N
XLogP6.49
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.33
LogP ≤ 56.49
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

4-[[4-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126074145
4-[[4-[(E)-2-(4-carboxyphenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 124553492
(Z)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]-2-phenylprop-2-enenitrile
CID 126078579
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 2203321
4-[2-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-1-cyanoethenyl]benzoic acid
CID 3983551
(E)-3-[3-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375094
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
5-[[4-[2-(3-bromophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]furan-2-carboxylic acid
CID 2969273
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(E)-3-(3-ethoxy-4-phenylmethoxyphenyl)-2-(2-fluorophenyl)prop-2-enenitrile
CID 124548617
4-[[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-ethoxyphenoxy]methyl]benzoate
CID 2203320
5-[(Z)-2-cyano-2-phenylethenyl]-2-ethoxybenzoic acid
CID 6210247

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile (CID 126364346) is (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2ccccc2)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile?
The InChIKey is BCCROGKBQWIMSH-STZFKDTASA-N. The full InChI is InChI=1S/C24H20BrNO2/c1-2-27-24-15-19(14-21(16-26)20-6-4-3-5-7-20)10-13-23(24)28-17-18-8-11-22(25)12-9-18/h3-15H,2,17H2,1H3/b21-14-.
What are the key properties of (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile?
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile has a molecular weight of 434.33 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126364346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).