(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C25H20ClN3O3 — CID 126054754

IUPAC(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C25H20ClN3O3/c1-17-6-4-9-21(12-17)28-24(30)16-32-23-11-3-2-7-18(23)13-19(15-27)25(31)29-22-10-5-8-20(26)14-22/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b19-13+
InChIKeyOADXTKXCXWWQOM-CPNJWEJPSA-N
MW445.91 g/mol
LogP5.21
Rot. Bonds7

About (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126054754) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126054754
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c1
InChIInChI=1S/C25H20ClN3O3/c1-17-6-4-9-21(12-17)28-24(30)16-32-23-11-3-2-7-18(23)13-19(15-27)25(31)29-22-10-5-8-20(26)14-22/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b19-13+
InChIKeyOADXTKXCXWWQOM-CPNJWEJPSA-N
XLogP5.21
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.91
LogP ≤ 55.21
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)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126052311
(E)-2-cyano-3-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 94851322
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313
3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 3501866
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126056810
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039
(E)-3-[5-bromo-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 126059197

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126054754) is (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1cccc(NC(=O)COc2ccccc2/C=C(\C#N)C(=O)Nc2cccc(Cl)c2)c1.
What is the InChIKey of (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is OADXTKXCXWWQOM-CPNJWEJPSA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-17-6-4-9-21(12-17)28-24(30)16-32-23-11-3-2-7-18(23)13-19(15-27)25(31)29-22-10-5-8-20(26)14-22/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b19-13+.
What are the key properties of (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 445.91 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126054754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).