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

C24H19BrFNO2 — CID 126394600

IUPAC(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C24H19BrFNO2/c1-2-28-23-13-19(11-20(15-27)18-9-6-10-21(26)12-18)22(25)14-24(23)29-16-17-7-4-3-5-8-17/h3-14H,2,16H2,1H3/b20-11-
InChIKeyDIISBULZCIALIA-JAIQZWGSSA-N
MW452.32 g/mol
LogP6.63
Rot. Bonds7

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

(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (PubChem CID 126394600) has the molecular formula C24H19BrFNO2 and a molecular weight of 452.32 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
PubChem CID126394600
Molecular FormulaC24H19BrFNO2
Molecular Weight452.32 g/mol
Exact Mass451.06
IUPAC Name(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
SMILESCCOc1cc(/C=C(/C#N)c2cccc(F)c2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C24H19BrFNO2/c1-2-28-23-13-19(11-20(15-27)18-9-6-10-21(26)12-18)22(25)14-24(23)29-16-17-7-4-3-5-8-17/h3-14H,2,16H2,1H3/b20-11-
InChIKeyDIISBULZCIALIA-JAIQZWGSSA-N
XLogP6.63
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.32
LogP ≤ 56.63
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

3-[2-bromo-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3567615
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
(E)-3-(5-bromo-2,4-diethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126398407
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396701
4-[[4-[(E)-2-cyano-2-(3-fluorophenyl)ethenyl]-2-ethoxyphenoxy]methyl]benzoic acid
CID 126396197
3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 4244133
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396639
(Z)-3-[2-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 2201379
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
(Z)-3-[2-bromo-5-methoxy-4-[(3-nitrophenyl)methoxy]phenyl]-2-(4-fluorophenyl)prop-2-enenitrile
CID 2222184
(E)-3-[4-[(4-bromophenyl)methoxy]-3-ethoxyphenyl]-2-phenylprop-2-enenitrile
CID 126364346
(Z)-3-[3,5-dibromo-2-[(3-fluorophenyl)methoxy]phenyl]-2-phenylprop-2-enenitrile
CID 126053623

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile (CID 126394600) is (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is CCOc1cc(/C=C(/C#N)c2cccc(F)c2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
The InChIKey is DIISBULZCIALIA-JAIQZWGSSA-N. The full InChI is InChI=1S/C24H19BrFNO2/c1-2-28-23-13-19(11-20(15-27)18-9-6-10-21(26)12-18)22(25)14-24(23)29-16-17-7-4-3-5-8-17/h3-14H,2,16H2,1H3/b20-11-.
What are the key properties of (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile?
(E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile has a molecular weight of 452.32 g/mol, XLogP of 6.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-ethoxy-4-phenylmethoxyphenyl)-2-(3-fluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126394600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).