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

C21H21BrN2O4 — CID 17265811

IUPAC(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OC)c(OCC)c2)cc1
InChIInChI=1S/C21H21BrN2O4/c1-4-27-17-8-6-16(7-9-17)24-21(25)15(13-23)10-14-11-18(22)20(26-3)19(12-14)28-5-2/h6-12H,4-5H2,1-3H3,(H,24,25)/b15-10+
InChIKeyYBGGGMZKWUZBLN-XNTDXEJSSA-N
MW445.31 g/mol
LogP4.80
Rot. Bonds8

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

(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 17265811) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID17265811
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Name(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OC)c(OCC)c2)cc1
InChIInChI=1S/C21H21BrN2O4/c1-4-27-17-8-6-16(7-9-17)24-21(25)15(13-23)10-14-11-18(22)20(26-3)19(12-14)28-5-2/h6-12H,4-5H2,1-3H3,(H,24,25)/b15-10+
InChIKeyYBGGGMZKWUZBLN-XNTDXEJSSA-N
XLogP4.80
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 54.80
H-Bond Donors ≤ 51
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

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126052023
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126373872
(E)-3-(3-bromo-4-hydroxy-5-iodophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234567
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-enoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 94848872
(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126272404
2-[2-bromo-6-chloro-4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1269206
(E)-3-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 1271405
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 17265811) is (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OC)c(OCC)c2)cc1.
What is the InChIKey of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is YBGGGMZKWUZBLN-XNTDXEJSSA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-4-27-17-8-6-16(7-9-17)24-21(25)15(13-23)10-14-11-18(22)20(26-3)19(12-14)28-5-2/h6-12H,4-5H2,1-3H3,(H,24,25)/b15-10+.
What are the key properties of (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 445.31 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 17265811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).