(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

C17H13BrFNO2 — CID 126396701

IUPAC(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C17H13BrFNO2/c1-2-22-16-8-11(7-15(18)17(16)21)6-13(10-20)12-4-3-5-14(19)9-12/h3-9,21H,2H2,1H3/b13-6-
InChIKeyLPELSPIJSKZYFN-MLPAPPSSSA-N
MW362.20 g/mol
LogP4.76
Rot. Bonds4

About (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile

(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126396701) has the molecular formula C17H13BrFNO2 and a molecular weight of 362.20 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126396701
Molecular FormulaC17H13BrFNO2
Molecular Weight362.20 g/mol
Exact Mass361.01
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1O
InChIInChI=1S/C17H13BrFNO2/c1-2-22-16-8-11(7-15(18)17(16)21)6-13(10-20)12-4-3-5-14(19)9-12/h3-9,21H,2H2,1H3/b13-6-
InChIKeyLPELSPIJSKZYFN-MLPAPPSSSA-N
XLogP4.76
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.20
LogP ≤ 54.76
H-Bond Donors ≤ 51
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

(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407
(E)-3-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398869
(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394600
2-[2-bromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-6-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 126396634
2-[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]acetic acid
CID 126398476
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398874
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
(E)-2-(1H-benzimidazol-2-yl)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)prop-2-enenitrile
CID 136912650
(E)-3-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396184
4-[[2,6-dibromo-4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzoic acid
CID 126398380
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 135697115

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 126396701) is (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2cccc(F)c2)cc(Br)c1O.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is LPELSPIJSKZYFN-MLPAPPSSSA-N. The full InChI is InChI=1S/C17H13BrFNO2/c1-2-22-16-8-11(7-15(18)17(16)21)6-13(10-20)12-4-3-5-14(19)9-12/h3-9,21H,2H2,1H3/b13-6-.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 362.20 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126396701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).