2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile

C19H13Br2NO2 — CID 3481219

IUPAC2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1c(Br)cc(C=C(C#N)C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C19H13Br2NO2/c1-2-8-24-19-16(20)10-13(11-17(19)21)9-15(12-22)18(23)14-6-4-3-5-7-14/h2-7,9-11H,1,8H2
InChIKeyVUIUGWUDFJFNOX-UHFFFAOYSA-N
MW447.13 g/mol
LogP5.57
Rot. Bonds6

About 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile

2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile (PubChem CID 3481219) has the molecular formula C19H13Br2NO2 and a molecular weight of 447.13 g/mol. Its IUPAC name is 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile
PubChem CID3481219
Molecular FormulaC19H13Br2NO2
Molecular Weight447.13 g/mol
Exact Mass444.93
IUPAC Name2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile
SMILESC=CCOc1c(Br)cc(C=C(C#N)C(=O)c2ccccc2)cc1Br
InChIInChI=1S/C19H13Br2NO2/c1-2-8-24-19-16(20)10-13(11-17(19)21)9-15(12-22)18(23)14-6-4-3-5-7-14/h2-7,9-11H,1,8H2
InChIKeyVUIUGWUDFJFNOX-UHFFFAOYSA-N
XLogP5.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.13
LogP ≤ 55.57
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 31057164
(E)-2-cyano-N-cyclopentyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enamide
CID 126198388
(E)-2-benzoyl-3-(3-bromo-4-hydroxyphenyl)prop-2-enenitrile
CID 21381885
(E)-2-cyano-3-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 94845960
3-(3,5-dibromo-4-prop-2-enoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4000516
(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
CID 126054232
(E)-2-benzoyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 5345651
4-[[(E)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 24582761
(E)-2-benzoyl-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enenitrile
CID 21381872
(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
(Z)-3-(3-bromo-4-prop-2-enoxyphenyl)-2-phenylprop-2-enenitrile
CID 2263672
(E)-2-benzoyl-3-(3-chloro-4-ethoxyphenyl)prop-2-enenitrile
CID 21381933

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile?
The IUPAC name of 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile (CID 3481219) is 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile is C=CCOc1c(Br)cc(C=C(C#N)C(=O)c2ccccc2)cc1Br.
What is the InChIKey of 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile?
The InChIKey is VUIUGWUDFJFNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br2NO2/c1-2-8-24-19-16(20)10-13(11-17(19)21)9-15(12-22)18(23)14-6-4-3-5-7-14/h2-7,9-11H,1,8H2.
What are the key properties of 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile?
2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile has a molecular weight of 447.13 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-3-(3,5-dibromo-4-prop-2-enoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 3481219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).