(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide

C19H17BrN2O3 — CID 7967232

IUPAC(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cc(O)c(OC)cc2Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-3-12-4-6-15(7-5-12)22-19(24)14(11-21)8-13-9-17(23)18(25-2)10-16(13)20/h4-10,23H,3H2,1-2H3,(H,22,24)/b14-8+
InChIKeyFABLJKOIAZTCAB-RIYZIHGNSA-N
MW401.26 g/mol
LogP4.27
Rot. Bonds5

About (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide

(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide (PubChem CID 7967232) has the molecular formula C19H17BrN2O3 and a molecular weight of 401.26 g/mol. Its IUPAC name is (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
PubChem CID7967232
Molecular FormulaC19H17BrN2O3
Molecular Weight401.26 g/mol
Exact Mass400.04
IUPAC Name(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
SMILESCCc1ccc(NC(=O)/C(C#N)=C/c2cc(O)c(OC)cc2Br)cc1
InChIInChI=1S/C19H17BrN2O3/c1-3-12-4-6-15(7-5-12)22-19(24)14(11-21)8-13-9-17(23)18(25-2)10-16(13)20/h4-10,23H,3H2,1-2H3,(H,22,24)/b14-8+
InChIKeyFABLJKOIAZTCAB-RIYZIHGNSA-N
XLogP4.27
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.26
LogP ≤ 54.27
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)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2714293
(E)-2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 21234552
2-cyano-3-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 41270329
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(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-sulfamoylphenyl)prop-2-enamide
CID 1070910
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 7967398
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 2713782
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-methylprop-2-enamide
CID 75268561
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide (CID 7967232) is (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide is CCc1ccc(NC(=O)/C(C#N)=C/c2cc(O)c(OC)cc2Br)cc1.
What is the InChIKey of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
The InChIKey is FABLJKOIAZTCAB-RIYZIHGNSA-N. The full InChI is InChI=1S/C19H17BrN2O3/c1-3-12-4-6-15(7-5-12)22-19(24)14(11-21)8-13-9-17(23)18(25-2)10-16(13)20/h4-10,23H,3H2,1-2H3,(H,22,24)/b14-8+.
What are the key properties of (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide?
(E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide has a molecular weight of 401.26 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-5-hydroxy-4-methoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide is sourced from PubChem (CID 7967232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).