(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

C22H23BrN2O4 — CID 124646674

IUPAC(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NCc2ccc(OC)cc2)cc(Br)c1OCC
InChIInChI=1S/C22H23BrN2O4/c1-4-28-20-12-16(11-19(23)21(20)29-5-2)10-17(13-24)22(26)25-14-15-6-8-18(27-3)9-7-15/h6-12H,4-5,14H2,1-3H3,(H,25,26)/b17-10-
InChIKeyPEBIPEIPSAAYBH-YVLHZVERSA-N
MW459.34 g/mol
LogP4.48
Rot. Bonds9

About (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide

(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (PubChem CID 124646674) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
PubChem CID124646674
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Name(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
SMILESCCOc1cc(/C=C(/C#N)C(=O)NCc2ccc(OC)cc2)cc(Br)c1OCC
InChIInChI=1S/C22H23BrN2O4/c1-4-28-20-12-16(11-19(23)21(20)29-5-2)10-17(13-24)22(26)25-14-15-6-8-18(27-3)9-7-15/h6-12H,4-5,14H2,1-3H3,(H,25,26)/b17-10-
InChIKeyPEBIPEIPSAAYBH-YVLHZVERSA-N
XLogP4.48
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 54.48
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'}

Analyze (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-N-benzyl-3-[3-bromo-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126380015
2-[4-[(E)-3-(benzylamino)-2-cyano-3-oxoprop-1-enyl]-2-bromo-6-ethoxyphenoxy]acetic acid
CID 126048317
(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-[(4-fluorophenyl)methoxy]phenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 6296307
N-benzyl-2-cyano-3-(4-ethoxy-3,5-dimethoxyphenyl)prop-2-enamide
CID 76879719
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 17265811
3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 4510066
(Z)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 2275542
(E)-3-[3-bromo-4-(dimethylamino)phenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 1349361
2-cyano-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 4141683
(Z)-3-(3-bromo-4-ethoxy-5-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 17370414
[4-[(E)-2-cyano-3-[(4-methoxyphenyl)methylamino]-3-oxoprop-1-enyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 17277714

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide (CID 124646674) is (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is CCOc1cc(/C=C(/C#N)C(=O)NCc2ccc(OC)cc2)cc(Br)c1OCC.
What is the InChIKey of (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
The InChIKey is PEBIPEIPSAAYBH-YVLHZVERSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-4-28-20-12-16(11-19(23)21(20)29-5-2)10-17(13-24)22(26)25-14-15-6-8-18(27-3)9-7-15/h6-12H,4-5,14H2,1-3H3,(H,25,26)/b17-10-.
What are the key properties of (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide?
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide has a molecular weight of 459.34 g/mol, XLogP of 4.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 124646674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).