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

C24H17BrCl2N2O3 — CID 98098400

IUPAC(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H17BrCl2N2O3/c1-31-22-12-15(10-17(13-28)24(30)29-21-9-5-4-8-20(21)27)11-18(25)23(22)32-14-16-6-2-3-7-19(16)26/h2-12H,14H2,1H3,(H,29,30)/b17-10-
InChIKeyXDFGTRCYEKWCKL-YVLHZVERSA-N
MW532.22 g/mol
LogP6.89
Rot. Bonds7

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

(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 98098400) has the molecular formula C24H17BrCl2N2O3 and a molecular weight of 532.22 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID98098400
Molecular FormulaC24H17BrCl2N2O3
Molecular Weight532.22 g/mol
Exact Mass529.98
IUPAC Name(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C24H17BrCl2N2O3/c1-31-22-12-15(10-17(13-28)24(30)29-21-9-5-4-8-20(21)27)11-18(25)23(22)32-14-16-6-2-3-7-19(16)26/h2-12H,14H2,1H3,(H,29,30)/b17-10-
InChIKeyXDFGTRCYEKWCKL-YVLHZVERSA-N
XLogP6.89
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.22
LogP ≤ 56.89
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]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 98098379
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 3687756
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]prop-2-enamide
CID 126075631
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
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-prop-2-enylphenyl]-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 124534736
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylphenyl)prop-2-enamide
CID 98098384
methyl 2-[[(E)-2-cyano-3-[3,5-dichloro-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 2350332
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-(2-methoxyphenyl)prop-2-enamide
CID 9353317
(Z)-3-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-iodophenyl)prop-2-enamide
CID 2371174
(Z)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126386157
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262465

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 98098400) is (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccccc2Cl)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is XDFGTRCYEKWCKL-YVLHZVERSA-N. The full InChI is InChI=1S/C24H17BrCl2N2O3/c1-31-22-12-15(10-17(13-28)24(30)29-21-9-5-4-8-20(21)27)11-18(25)23(22)32-14-16-6-2-3-7-19(16)26/h2-12H,14H2,1H3,(H,29,30)/b17-10-.
What are the key properties of (Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 532.22 g/mol, XLogP of 6.89, 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]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 98098400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).