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

C20H19BrN2O4 — CID 6214356

IUPAC(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C20H19BrN2O4/c1-4-27-19-17(21)10-13(11-18(19)26-3)9-14(12-22)20(24)23-15-5-7-16(25-2)8-6-15/h5-11H,4H2,1-3H3,(H,23,24)/b14-9+
InChIKeyZIGBBTBDADRXHZ-NTEUORMPSA-N
MW431.29 g/mol
LogP4.41
Rot. Bonds7

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

(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 6214356) has the molecular formula C20H19BrN2O4 and a molecular weight of 431.29 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID6214356
Molecular FormulaC20H19BrN2O4
Molecular Weight431.29 g/mol
Exact Mass430.05
IUPAC Name(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc1OC
InChIInChI=1S/C20H19BrN2O4/c1-4-27-19-17(21)10-13(11-18(19)26-3)9-14(12-22)20(24)23-15-5-7-16(25-2)8-6-15/h5-11H,4H2,1-3H3,(H,23,24)/b14-9+
InChIKeyZIGBBTBDADRXHZ-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-4,5-dimethoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 1271896
(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)-N-(4-butylphenyl)-2-cyanoprop-2-enamide
CID 16553449
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126382850
(Z)-3-(3-bromo-4-ethoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2360150
(E)-3-(3-bromo-5-methoxy-4-propoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 18268921
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126061460
(E)-N-(4-acetamidophenyl)-3-(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)-2-cyanoprop-2-enamide
CID 24582784
(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126272404
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646674
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
(E)-3-[4-(2-amino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126232981

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 6214356) is (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is CCOc1c(Br)cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)cc1OC.
What is the InChIKey of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is ZIGBBTBDADRXHZ-NTEUORMPSA-N. The full InChI is InChI=1S/C20H19BrN2O4/c1-4-27-19-17(21)10-13(11-18(19)26-3)9-14(12-22)20(24)23-15-5-7-16(25-2)8-6-15/h5-11H,4H2,1-3H3,(H,23,24)/b14-9+.
What are the key properties of (E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)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-ethoxy-5-methoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 6214356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).