(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

C25H19BrClN3O3 — CID 126056810

IUPAC(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C25H19BrClN3O3/c1-16-5-4-6-20(11-16)29-24(31)15-33-23-10-9-19(26)13-17(23)12-18(14-28)25(32)30-22-8-3-2-7-21(22)27/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b18-12+
InChIKeyVIHXHAZFFRPMOQ-LDADJPATSA-N
MW524.80 g/mol
LogP5.97
Rot. Bonds7

About (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide

(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (PubChem CID 126056810) has the molecular formula C25H19BrClN3O3 and a molecular weight of 524.80 g/mol. Its IUPAC name is (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
PubChem CID126056810
Molecular FormulaC25H19BrClN3O3
Molecular Weight524.80 g/mol
Exact Mass523.03
IUPAC Name(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C25H19BrClN3O3/c1-16-5-4-6-20(11-16)29-24(31)15-33-23-10-9-19(26)13-17(23)12-18(14-28)25(32)30-22-8-3-2-7-21(22)27/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b18-12+
InChIKeyVIHXHAZFFRPMOQ-LDADJPATSA-N
XLogP5.97
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.80
LogP ≤ 55.97
H-Bond Donors ≤ 52
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

(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126059197
(Z)-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 126274672
(E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126385597
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
(E)-3-[5-bromo-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126261845
(E)-N-benzyl-3-[5-bromo-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enamide
CID 126273804
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
(E)-3-[5-bromo-2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126259125
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126258358
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052311
(E)-3-[5-chloro-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 6309933
(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126050464

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide (CID 126056810) is (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is Cc1cccc(NC(=O)COc2ccc(Br)cc2/C=C(\C#N)C(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
The InChIKey is VIHXHAZFFRPMOQ-LDADJPATSA-N. The full InChI is InChI=1S/C25H19BrClN3O3/c1-16-5-4-6-20(11-16)29-24(31)15-33-23-10-9-19(26)13-17(23)12-18(14-28)25(32)30-22-8-3-2-7-21(22)27/h2-13H,15H2,1H3,(H,29,31)(H,30,32)/b18-12+.
What are the key properties of (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide?
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide has a molecular weight of 524.80 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 126056810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).