(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

C26H22BrClN2O3 — CID 98098379

IUPAC(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H22BrClN2O3/c1-16-8-9-23(17(2)10-16)30-26(31)20(14-29)11-18-12-21(27)25(24(13-18)32-3)33-15-19-6-4-5-7-22(19)28/h4-13H,15H2,1-3H3,(H,30,31)/b20-11-
InChIKeyQYZMQMTYWFKLMR-JAIQZWGSSA-N
MW525.83 g/mol
LogP6.85
Rot. Bonds7

About (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide

(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (PubChem CID 98098379) has the molecular formula C26H22BrClN2O3 and a molecular weight of 525.83 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
PubChem CID98098379
Molecular FormulaC26H22BrClN2O3
Molecular Weight525.83 g/mol
Exact Mass524.05
IUPAC Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C26H22BrClN2O3/c1-16-8-9-23(17(2)10-16)30-26(31)20(14-29)11-18-12-21(27)25(24(13-18)32-3)33-15-19-6-4-5-7-22(19)28/h4-13H,15H2,1-3H3,(H,30,31)/b20-11-
InChIKeyQYZMQMTYWFKLMR-JAIQZWGSSA-N
XLogP6.85
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.83
LogP ≤ 56.85
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'}

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Related Compounds

(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 98098400
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98098384
(Z)-3-(3-bromo-4,5-diethoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 1274448
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126080922
(E)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126384956
(E)-3-[3-chloro-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126260303
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(E)-3-(3-chloro-4-hexoxy-5-methoxyphenyl)-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 6064826
2-[(5E)-5-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
CID 126180607
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
3-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 4196559
(E)-3-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 6011417

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide (CID 98098379) is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(C)cc2C)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
The InChIKey is QYZMQMTYWFKLMR-JAIQZWGSSA-N. The full InChI is InChI=1S/C26H22BrClN2O3/c1-16-8-9-23(17(2)10-16)30-26(31)20(14-29)11-18-12-21(27)25(24(13-18)32-3)33-15-19-6-4-5-7-22(19)28/h4-13H,15H2,1-3H3,(H,30,31)/b20-11-.
What are the key properties of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide?
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide has a molecular weight of 525.83 g/mol, XLogP of 6.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 98098379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).