(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile

C19H15BrClNO2 — CID 2202763

IUPAC(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESC=CCOc1cc(Br)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H15BrClNO2/c1-3-8-24-19-11-17(20)14(10-18(19)23-2)9-15(12-22)13-4-6-16(21)7-5-13/h3-7,9-11H,1,8H2,2H3/b15-9-
InChIKeyXKDXMFHMDYHKEA-DHDCSXOGSA-N
MW404.69 g/mol
LogP5.74
Rot. Bonds6

About (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile

(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 2202763) has the molecular formula C19H15BrClNO2 and a molecular weight of 404.69 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID2202763
Molecular FormulaC19H15BrClNO2
Molecular Weight404.69 g/mol
Exact Mass403.00
IUPAC Name(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESC=CCOc1cc(Br)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC
InChIInChI=1S/C19H15BrClNO2/c1-3-8-24-19-11-17(20)14(10-18(19)23-2)9-15(12-22)13-4-6-16(21)7-5-13/h3-7,9-11H,1,8H2,2H3/b15-9-
InChIKeyXKDXMFHMDYHKEA-DHDCSXOGSA-N
XLogP5.74
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.69
LogP ≤ 55.74
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

(Z)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 2202762
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 3834869
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21375076
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4645518
(E)-2-(4-chlorophenyl)-3-(3-iodo-5-methoxy-4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201523
(Z)-3-(5-chloro-2,4-dimethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 912086
2-(4-bromophenyl)-3-[4-[2-(4-bromophenyl)-2-cyanoethenyl]-2,5-dimethoxyphenyl]prop-2-enenitrile
CID 118471873
(E)-3-[2-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-(3-fluorophenyl)prop-2-enenitrile
CID 126396075
(E)-3-(5-bromo-2-ethoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 1293345
(E)-2-(4-chlorophenyl)-3-(4-prop-2-enoxyphenyl)prop-2-enenitrile
CID 2201191
3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 5036240

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile (CID 2202763) is (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is C=CCOc1cc(Br)c(/C=C(/C#N)c2ccc(Cl)cc2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is XKDXMFHMDYHKEA-DHDCSXOGSA-N. The full InChI is InChI=1S/C19H15BrClNO2/c1-3-8-24-19-11-17(20)14(10-18(19)23-2)9-15(12-22)13-4-6-16(21)7-5-13/h3-7,9-11H,1,8H2,2H3/b15-9-.
What are the key properties of (E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
(E)-3-(2-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 404.69 g/mol, XLogP of 5.74, 6 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-methoxy-4-prop-2-enoxyphenyl)-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2202763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).