(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide

C18H14Br2N2O2 — CID 2262674

IUPAC(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)cc(Br)c2O)c(C)c1
InChIInChI=1S/C18H14Br2N2O2/c1-10-3-4-16(11(2)5-10)22-18(24)13(9-21)6-12-7-14(19)8-15(20)17(12)23/h3-8,23H,1-2H3,(H,22,24)/b13-6-
InChIKeyMSGPRSWVHYGSLB-MLPAPPSSSA-N
MW450.13 g/mol
LogP5.08
Rot. Bonds3

About (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 2262674) has the molecular formula C18H14Br2N2O2 and a molecular weight of 450.13 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID2262674
Molecular FormulaC18H14Br2N2O2
Molecular Weight450.13 g/mol
Exact Mass447.94
IUPAC Name(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)cc(Br)c2O)c(C)c1
InChIInChI=1S/C18H14Br2N2O2/c1-10-3-4-16(11(2)5-10)22-18(24)13(9-21)6-12-7-14(19)8-15(20)17(12)23/h3-8,23H,1-2H3,(H,22,24)/b13-6-
InChIKeyMSGPRSWVHYGSLB-MLPAPPSSSA-N
XLogP5.08
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.13
LogP ≤ 55.08
H-Bond Donors ≤ 52
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)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846082
(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 99923418
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2713782
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 8865213
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 7912054
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 7969019
(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-(2,5-dimethoxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6254904
(Z)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2-methylphenyl)prop-2-enamide
CID 126261701
(E)-3-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 124541094
2-cyano-N-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 3701687

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide (CID 2262674) is (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide is Cc1ccc(NC(=O)/C(C#N)=C\c2cc(Br)cc(Br)c2O)c(C)c1.
What is the InChIKey of (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is MSGPRSWVHYGSLB-MLPAPPSSSA-N. The full InChI is InChI=1S/C18H14Br2N2O2/c1-10-3-4-16(11(2)5-10)22-18(24)13(9-21)6-12-7-14(19)8-15(20)17(12)23/h3-8,23H,1-2H3,(H,22,24)/b13-6-.
What are the key properties of (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 450.13 g/mol, XLogP of 5.08, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 2262674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).