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

C22H23BrN2O3 — CID 126238354

IUPAC(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(Br)cc1OC
InChIInChI=1S/C22H23BrN2O3/c1-3-28-21-13-17(19(23)14-20(21)27-2)12-18(15-24)22(26)25-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3,(H,25,26)/b18-12-
InChIKeyNJDQFWDCWASTKU-PDGQHHTCSA-N
MW443.34 g/mol
LogP4.51
Rot. Bonds9

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

(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (PubChem CID 126238354) has the molecular formula C22H23BrN2O3 and a molecular weight of 443.34 g/mol. Its IUPAC name is (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
PubChem CID126238354
Molecular FormulaC22H23BrN2O3
Molecular Weight443.34 g/mol
Exact Mass442.09
IUPAC Name(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(Br)cc1OC
InChIInChI=1S/C22H23BrN2O3/c1-3-28-21-13-17(19(23)14-20(21)27-2)12-18(15-24)22(26)25-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3,(H,25,26)/b18-12-
InChIKeyNJDQFWDCWASTKU-PDGQHHTCSA-N
XLogP4.51
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.34
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 2-[5-bromo-4-[(Z)-2-cyano-3-oxo-3-(3-phenylpropylamino)prop-1-enyl]-2-methoxyphenoxy]acetate
CID 126247715
(Z)-3-[2-bromo-4-[(2-cyanophenyl)methoxy]-5-ethoxyphenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126252197
(Z)-3-[2-bromo-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126249491
(Z)-3-(5-bromo-3-ethoxy-2-hydroxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126236232
(Z)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-(2-phenylethyl)prop-2-enamide
CID 60593922
(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126244030
N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
(Z)-3-(5-chloro-2-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126248858
(Z)-2-cyano-3-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-N-(3-phenylpropyl)prop-2-enamide
CID 126250926
(Z)-3-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126237573
4-[[4-[3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 4265392
4-[[4-[(Z)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-5-bromo-2-methoxyphenoxy]methyl]benzoic acid
CID 21167519

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The IUPAC name of (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide (CID 126238354) is (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The canonical SMILES for (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCCCc2ccccc2)c(Br)cc1OC.
What is the InChIKey of (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
The InChIKey is NJDQFWDCWASTKU-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H23BrN2O3/c1-3-28-21-13-17(19(23)14-20(21)27-2)12-18(15-24)22(26)25-11-7-10-16-8-5-4-6-9-16/h4-6,8-9,12-14H,3,7,10-11H2,1-2H3,(H,25,26)/b18-12-.
What are the key properties of (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide?
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide has a molecular weight of 443.34 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide is sourced from PubChem (CID 126238354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).