(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

C18H15BrN2O2 — CID 94846082

IUPAC(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C18H15BrN2O2/c1-11-3-4-12(2)16(7-11)21-18(23)14(10-20)8-13-9-15(19)5-6-17(13)22/h3-9,22H,1-2H3,(H,21,23)/b14-8+
InChIKeyUEFOYXSONPFABK-RIYZIHGNSA-N
MW371.23 g/mol
LogP4.32
Rot. Bonds3

About (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide

(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (PubChem CID 94846082) has the molecular formula C18H15BrN2O2 and a molecular weight of 371.23 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
PubChem CID94846082
Molecular FormulaC18H15BrN2O2
Molecular Weight371.23 g/mol
Exact Mass370.03
IUPAC Name(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
SMILESCc1ccc(C)c(NC(=O)/C(C#N)=C/c2cc(Br)ccc2O)c1
InChIInChI=1S/C18H15BrN2O2/c1-11-3-4-12(2)16(7-11)21-18(23)14(10-20)8-13-9-15(19)5-6-17(13)22/h3-9,22H,1-2H3,(H,21,23)/b14-8+
InChIKeyUEFOYXSONPFABK-RIYZIHGNSA-N
XLogP4.32
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.23
LogP ≤ 54.32
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

(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(2-hydroxyphenyl)prop-2-enamide
CID 2261843
(E)-3-(3-bromophenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 6087648
(Z)-2-cyano-3-(3,5-dibromo-2-hydroxyphenyl)-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2262674
(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846074
(Z)-2-cyano-3-(3,5-dichloro-2-hydroxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 2275944
(E)-2-cyano-3-[5-(2,5-dibromophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 126125133
2-cyano-N-(2,5-dimethylphenyl)-3-naphthalen-1-ylprop-2-enamide
CID 3489299
(Z)-2-cyano-3-(2-hydroxy-5-phenyldiazenylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 137062718
(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-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(Z)-2-cyano-N-(2,5-dimethylphenyl)-3-(5-methylfuran-2-yl)prop-2-enamide
CID 17373303
(E)-2-cyano-3-(2,6-dichlorophenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 698844

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide (CID 94846082) is (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is Cc1ccc(C)c(NC(=O)/C(C#N)=C/c2cc(Br)ccc2O)c1.
What is the InChIKey of (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
The InChIKey is UEFOYXSONPFABK-RIYZIHGNSA-N. The full InChI is InChI=1S/C18H15BrN2O2/c1-11-3-4-12(2)16(7-11)21-18(23)14(10-20)8-13-9-15(19)5-6-17(13)22/h3-9,22H,1-2H3,(H,21,23)/b14-8+.
What are the key properties of (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide?
(E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide has a molecular weight of 371.23 g/mol, XLogP of 4.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-hydroxyphenyl)-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 94846082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).