(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide

C19H14Br2N2O2 — CID 126054232

IUPAC(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
SMILESC=CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C19H14Br2N2O2/c1-2-8-25-18-13(10-15(20)11-17(18)21)9-14(12-22)19(24)23-16-6-4-3-5-7-16/h2-7,9-11H,1,8H2,(H,23,24)/b14-9+
InChIKeyNFBMZBUMDCNGAJ-NTEUORMPSA-N
MW462.14 g/mol
LogP5.32
Rot. Bonds6

About (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide (PubChem CID 126054232) has the molecular formula C19H14Br2N2O2 and a molecular weight of 462.14 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
PubChem CID126054232
Molecular FormulaC19H14Br2N2O2
Molecular Weight462.14 g/mol
Exact Mass459.94
IUPAC Name(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide
SMILESC=CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccccc1
InChIInChI=1S/C19H14Br2N2O2/c1-2-8-25-18-13(10-15(20)11-17(18)21)9-14(12-22)19(24)23-16-6-4-3-5-7-16/h2-7,9-11H,1,8H2,(H,23,24)/b14-9+
InChIKeyNFBMZBUMDCNGAJ-NTEUORMPSA-N
XLogP5.32
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.14
LogP ≤ 55.32
H-Bond Donors ≤ 51
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-2-[(4-fluorophenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 126055107
[2-[(E)-3-anilino-2-cyano-3-oxoprop-1-enyl]-4,6-dibromophenyl] benzenesulfonate
CID 126079594
(Z)-3-[2-(2-anilino-2-oxoethoxy)-3,5-dibromophenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 126271226
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 126267747
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(4-fluorophenyl)prop-2-enamide
CID 126053246
(E)-2-cyano-3-[3,5-dibromo-2-[(2-chlorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126054463
(E)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 126032921
(E)-3-(5-bromo-2-prop-2-enoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2350414
(Z)-2-cyano-3-(3,5-dibromo-2-phenylmethoxyphenyl)-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126379521
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126271752
4-[[2,4-dibromo-6-[(E)-2-cyano-3-(4-methoxyanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 126077703
(E)-2-cyano-3-[3,5-dibromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126061782

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide (CID 126054232) is (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide is C=CCOc1c(Br)cc(Br)cc1/C=C(\C#N)C(=O)Nc1ccccc1.
What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide?
The InChIKey is NFBMZBUMDCNGAJ-NTEUORMPSA-N. The full InChI is InChI=1S/C19H14Br2N2O2/c1-2-8-25-18-13(10-15(20)11-17(18)21)9-14(12-22)19(24)23-16-6-4-3-5-7-16/h2-7,9-11H,1,8H2,(H,23,24)/b14-9+.
What are the key properties of (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide?
(E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide has a molecular weight of 462.14 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,5-dibromo-2-prop-2-enoxyphenyl)-N-phenylprop-2-enamide is sourced from PubChem (CID 126054232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).