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

C27H23BrClN3O4 — CID 126254886

IUPAC(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H23BrClN3O4/c1-16-5-4-6-23(17(16)2)32-25(33)15-36-26-22(28)12-18(13-24(26)35-3)11-19(14-30)27(34)31-21-9-7-20(29)8-10-21/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b19-11-
InChIKeyFNLMCRZCOIKURX-ODLFYWEKSA-N
MW568.86 g/mol
LogP6.29
Rot. Bonds8

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

(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126254886) has the molecular formula C27H23BrClN3O4 and a molecular weight of 568.86 g/mol. Its IUPAC name is (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126254886
Molecular FormulaC27H23BrClN3O4
Molecular Weight568.86 g/mol
Exact Mass567.06
IUPAC Name(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCOc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C
InChIInChI=1S/C27H23BrClN3O4/c1-16-5-4-6-23(17(16)2)32-25(33)15-36-26-22(28)12-18(13-24(26)35-3)11-19(14-30)27(34)31-21-9-7-20(29)8-10-21/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b19-11-
InChIKeyFNLMCRZCOIKURX-ODLFYWEKSA-N
XLogP6.29
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.86
LogP ≤ 56.29
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379
(E)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126266518
(Z)-3-[3-bromo-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126387227
(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126394021
(E)-3-[3-bromo-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126272404
(Z)-3-[3-bromo-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-5-ethoxyphenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126256108
(Z)-3-[3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126382809
(Z)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126264550
(E)-3-[3-bromo-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126269403
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126262403
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126061460
(E)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126262321

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide (CID 126254886) is (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is COc1cc(/C=C(/C#N)C(=O)Nc2ccc(Cl)cc2)cc(Br)c1OCC(=O)Nc1cccc(C)c1C.
What is the InChIKey of (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is FNLMCRZCOIKURX-ODLFYWEKSA-N. The full InChI is InChI=1S/C27H23BrClN3O4/c1-16-5-4-6-23(17(16)2)32-25(33)15-36-26-22(28)12-18(13-24(26)35-3)11-19(14-30)27(34)31-21-9-7-20(29)8-10-21/h4-13H,15H2,1-3H3,(H,31,34)(H,32,33)/b19-11-.
What are the key properties of (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide?
(Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 568.86 g/mol, XLogP of 6.29, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-bromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-5-methoxyphenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126254886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).