(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

C19H16Br2N2O2 — CID 94846074

IUPAC(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1Br
InChIInChI=1S/C19H16Br2N2O2/c1-11-4-5-12(2)17(6-11)23-19(24)14(10-22)7-13-8-15(20)18(25-3)16(21)9-13/h4-9H,1-3H3,(H,23,24)/b14-7+
InChIKeyWSRYJTJAWXTHNX-VGOFMYFVSA-N
MW464.16 g/mol
LogP5.38
Rot. Bonds4

About (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 94846074) has the molecular formula C19H16Br2N2O2 and a molecular weight of 464.16 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID94846074
Molecular FormulaC19H16Br2N2O2
Molecular Weight464.16 g/mol
Exact Mass461.96
IUPAC Name(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1Br
InChIInChI=1S/C19H16Br2N2O2/c1-11-4-5-12(2)17(6-11)23-19(24)14(10-22)7-13-8-15(20)18(25-3)16(21)9-13/h4-9H,1-3H3,(H,23,24)/b14-7+
InChIKeyWSRYJTJAWXTHNX-VGOFMYFVSA-N
XLogP5.38
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.16
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126263660
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126264814
3-(3-chloro-4-methoxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 4245723
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 94848833
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 92896782
(E)-2-cyano-3-(3,5-diiodo-4-prop-2-enoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98060886
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843
(Z)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 20834842
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 17267194

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide (CID 94846074) is (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is COc1c(Br)cc(/C=C(\C#N)C(=O)Nc2cc(C)ccc2C)cc1Br.
What is the InChIKey of (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is WSRYJTJAWXTHNX-VGOFMYFVSA-N. The full InChI is InChI=1S/C19H16Br2N2O2/c1-11-4-5-12(2)17(6-11)23-19(24)14(10-22)7-13-8-15(20)18(25-3)16(21)9-13/h4-9H,1-3H3,(H,23,24)/b14-7+.
What are the key properties of (E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide?
(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 464.16 g/mol, XLogP of 5.38, 4 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-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 94846074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).