2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide

C19H16Br2N2O3 — CID 41270329

IUPAC2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2cc(OC)c(O)c(Br)c2Br)cc1
InChIInChI=1S/C19H16Br2N2O3/c1-3-11-4-6-14(7-5-11)23-19(25)13(10-22)8-12-9-15(26-2)18(24)17(21)16(12)20/h4-9,24H,3H2,1-2H3,(H,23,25)
InChIKeyDUSXPOPSIJDZRN-UHFFFAOYSA-N
MW480.16 g/mol
LogP5.03
Rot. Bonds5

About 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide

2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 41270329) has the molecular formula C19H16Br2N2O3 and a molecular weight of 480.16 g/mol. Its IUPAC name is 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
PubChem CID41270329
Molecular FormulaC19H16Br2N2O3
Molecular Weight480.16 g/mol
Exact Mass477.95
IUPAC Name2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)C(C#N)=Cc2cc(OC)c(O)c(Br)c2Br)cc1
InChIInChI=1S/C19H16Br2N2O3/c1-3-11-4-6-14(7-5-11)23-19(25)13(10-22)8-12-9-15(26-2)18(24)17(21)16(12)20/h4-9,24H,3H2,1-2H3,(H,23,25)
InChIKeyDUSXPOPSIJDZRN-UHFFFAOYSA-N
XLogP5.03
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.16
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234552
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 7967232
(Z)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(3-methylphenyl)prop-2-enamide
CID 18530560
(E)-N-(3-chloro-4-methylphenyl)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)prop-2-enamide
CID 21234624
(E)-N-(4-butylphenyl)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 7967255
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(2-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 6253996
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
2-cyano-3-(2,4-dichlorophenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 4532791
3-(2-chloro-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 3460956
(E)-2-cyano-N-(4-ethylphenyl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 7967214

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide (CID 41270329) is 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)C(C#N)=Cc2cc(OC)c(O)c(Br)c2Br)cc1.
What is the InChIKey of 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is DUSXPOPSIJDZRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br2N2O3/c1-3-11-4-6-14(7-5-11)23-19(25)13(10-22)8-12-9-15(26-2)18(24)17(21)16(12)20/h4-9,24H,3H2,1-2H3,(H,23,25).
What are the key properties of 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide?
2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 480.16 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 41270329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).