(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C26H22ClN3O3 — CID 126050464

IUPAC(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C26H22ClN3O3/c1-17-7-6-10-23(18(17)2)30-26(32)20(15-28)13-19-14-21(27)11-12-24(19)33-16-25(31)29-22-8-4-3-5-9-22/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13+
InChIKeyAOLYYSJOHBTNQD-DEDYPNTBSA-N
MW459.93 g/mol
LogP5.52
Rot. Bonds7

About (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 126050464) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID126050464
Molecular FormulaC26H22ClN3O3
Molecular Weight459.93 g/mol
Exact Mass459.13
IUPAC Name(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)c1C
InChIInChI=1S/C26H22ClN3O3/c1-17-7-6-10-23(18(17)2)30-26(32)20(15-28)13-19-14-21(27)11-12-24(19)33-16-25(31)29-22-8-4-3-5-9-22/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13+
InChIKeyAOLYYSJOHBTNQD-DEDYPNTBSA-N
XLogP5.52
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.93
LogP ≤ 55.52
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-chloro-2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126273717
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262900
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126229021
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
(E)-3-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126231268
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126272637
(E)-3-[3-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
(E)-3-[5-chloro-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 6309933
3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3501866
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052311
(Z)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126380789
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 126050464) is (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)/C(C#N)=C/c2cc(Cl)ccc2OCC(=O)Nc2ccccc2)c1C.
What is the InChIKey of (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is AOLYYSJOHBTNQD-DEDYPNTBSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-17-7-6-10-23(18(17)2)30-26(32)20(15-28)13-19-14-21(27)11-12-24(19)33-16-25(31)29-22-8-4-3-5-9-22/h3-14H,16H2,1-2H3,(H,29,31)(H,30,32)/b20-13+.
What are the key properties of (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
(E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 459.93 g/mol, XLogP of 5.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(2-anilino-2-oxoethoxy)-5-chlorophenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 126050464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).