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

C19H17BrN2O4 — CID 5042089

IUPAC3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H17BrN2O4/c1-3-26-16-7-5-4-6-15(16)22-19(24)13(11-21)8-12-9-14(20)18(23)17(10-12)25-2/h4-10,23H,3H2,1-2H3,(H,22,24)
InChIKeyLQEJFZFGZVTIIG-UHFFFAOYSA-N
MW417.26 g/mol
LogP4.11
Rot. Bonds6

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

3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (PubChem CID 5042089) has the molecular formula C19H17BrN2O4 and a molecular weight of 417.26 g/mol. Its IUPAC name is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
PubChem CID5042089
Molecular FormulaC19H17BrN2O4
Molecular Weight417.26 g/mol
Exact Mass416.04
IUPAC Name3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(O)c(OC)c1
InChIInChI=1S/C19H17BrN2O4/c1-3-26-16-7-5-4-6-15(16)22-19(24)13(11-21)8-12-9-14(20)18(23)17(10-12)25-2/h4-10,23H,3H2,1-2H3,(H,22,24)
InChIKeyLQEJFZFGZVTIIG-UHFFFAOYSA-N
XLogP4.11
TPSA91.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.26
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2424404
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-N-(2-bromophenyl)-2-cyanoprop-2-enamide
CID 2885439
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
(E)-3-(3-chloro-4,5-dihydroxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 9187387
(E)-2-cyano-3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyphenyl)prop-2-enamide
CID 2097168
3-(3-bromo-4-methoxyphenyl)-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 3561943
(Z)-2-cyano-N-(3-ethoxyphenyl)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 2208562
(Z)-3-(5-bromothiophen-3-yl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide
CID 86925058
(Z)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126382219
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 2594962
(Z)-3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1361879
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 4542372

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide (CID 5042089) is 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is CCOc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(O)c(OC)c1.
What is the InChIKey of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
The InChIKey is LQEJFZFGZVTIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O4/c1-3-26-16-7-5-4-6-15(16)22-19(24)13(11-21)8-12-9-14(20)18(23)17(10-12)25-2/h4-10,23H,3H2,1-2H3,(H,22,24).
What are the key properties of 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide?
3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide has a molecular weight of 417.26 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5042089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).