(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide

C25H20BrClN2O3 — CID 92980434

IUPAC(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20BrClN2O3/c1-31-23-12-19(11-20(14-28)25(30)29-15-17-5-3-2-4-6-17)22(26)13-24(23)32-16-18-7-9-21(27)10-8-18/h2-13H,15-16H2,1H3,(H,29,30)/b20-11-
InChIKeyMJPRPMFJWFLKIE-JAIQZWGSSA-N
MW511.80 g/mol
LogP5.91
Rot. Bonds8

About (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide

(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 92980434) has the molecular formula C25H20BrClN2O3 and a molecular weight of 511.80 g/mol. Its IUPAC name is (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
PubChem CID92980434
Molecular FormulaC25H20BrClN2O3
Molecular Weight511.80 g/mol
Exact Mass510.03
IUPAC Name(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C25H20BrClN2O3/c1-31-23-12-19(11-20(14-28)25(30)29-15-17-5-3-2-4-6-17)22(26)13-24(23)32-16-18-7-9-21(27)10-8-18/h2-13H,15-16H2,1H3,(H,29,30)/b20-11-
InChIKeyMJPRPMFJWFLKIE-JAIQZWGSSA-N
XLogP5.91
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.80
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-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

N-benzyl-3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyanoprop-2-enamide
CID 4318535
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
N-benzyl-3-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 3819567
(E)-N-benzyl-2-cyano-3-[3,5-dibromo-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126048987
3-(2-bromo-5-methoxy-4-phenylmethoxyphenyl)-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 3706351
(Z)-N-benzyl-2-cyano-3-(4,5-dimethoxy-2-methylphenyl)prop-2-enamide
CID 124570330
(Z)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-2-cyano-N-[(4-methoxyphenyl)methyl]prop-2-enamide
CID 124646361
(Z)-3-(2-bromo-5-ethoxy-4-methoxyphenyl)-2-cyano-N-(3-phenylpropyl)prop-2-enamide
CID 126238354
4-[[5-bromo-4-[(Z)-2-cyano-3-(2,3-dichloroanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 124534656
2-[5-bromo-4-[3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 2875948
2-[5-bromo-4-[(Z)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 1355422

Frequently Asked Questions

What is the IUPAC name of (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide (CID 92980434) is (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)NCc2ccccc2)c(Br)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is MJPRPMFJWFLKIE-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H20BrClN2O3/c1-31-23-12-19(11-20(14-28)25(30)29-15-17-5-3-2-4-6-17)22(26)13-24(23)32-16-18-7-9-21(27)10-8-18/h2-13H,15-16H2,1H3,(H,29,30)/b20-11-.
What are the key properties of (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide?
(Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 511.80 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-benzyl-3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 92980434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).