(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

C20H19BrN2O4 — CID 1271896

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H19BrN2O4/c1-4-27-16-7-5-15(6-8-16)23-20(24)14(12-22)9-13-10-17(21)19(26-3)18(11-13)25-2/h5-11H,4H2,1-3H3,(H,23,24)/b14-9+
InChIKeyZWHJUHCLXAPYSJ-NTEUORMPSA-N
MW431.29 g/mol
LogP4.41
Rot. Bonds7

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (PubChem CID 1271896) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
PubChem CID1271896
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OC)c(OC)c2)cc1
InChIInChI=1S/C20H19BrN2O4/c1-4-27-16-7-5-15(6-8-16)23-20(24)14(12-22)9-13-10-17(21)19(26-3)18(11-13)25-2/h5-11H,4H2,1-3H3,(H,23,24)/b14-9+
InChIKeyZWHJUHCLXAPYSJ-NTEUORMPSA-N
XLogP4.41
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.29
LogP ≤ 54.41
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-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 6214356
(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126272404
(E)-2-cyano-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126052023
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449
[2,6-dibromo-4-[(E)-2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenyl] benzenesulfonate
CID 126074075
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
(E)-3-(3-bromo-4-hydroxy-5-iodophenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 21234567
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126382850
(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
2-[2-bromo-6-chloro-4-[2-cyano-3-(4-ethoxyanilino)-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1269206

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide (CID 1271896) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2cc(Br)c(OC)c(OC)c2)cc1.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
The InChIKey is ZWHJUHCLXAPYSJ-NTEUORMPSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-4-27-16-7-5-15(6-8-16)23-20(24)14(12-22)9-13-10-17(21)19(26-3)18(11-13)25-2/h5-11H,4H2,1-3H3,(H,23,24)/b14-9+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide has a molecular weight of 431.29 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1271896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).