(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C25H20ClN3O3 — CID 126232336

IUPAC(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O3/c1-17-6-10-20(11-7-17)28-24(30)16-32-21-12-8-18(9-13-21)14-19(15-27)25(31)29-23-5-3-2-4-22(23)26/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b19-14+
InChIKeyPDDDEXGLYJKAGS-XMHGGMMESA-N
MW445.91 g/mol
LogP5.21
Rot. Bonds7

About (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide

(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 126232336) has the molecular formula C25H20ClN3O3 and a molecular weight of 445.91 g/mol. Its IUPAC name is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID126232336
Molecular FormulaC25H20ClN3O3
Molecular Weight445.91 g/mol
Exact Mass445.12
IUPAC Name(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3Cl)cc2)cc1
InChIInChI=1S/C25H20ClN3O3/c1-17-6-10-20(11-7-17)28-24(30)16-32-21-12-8-18(9-13-21)14-19(15-27)25(31)29-23-5-3-2-4-22(23)26/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b19-14+
InChIKeyPDDDEXGLYJKAGS-XMHGGMMESA-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'}

Analyze (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide with MolForge

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Related Compounds

methyl 4-[[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126260962
N-(5-chloro-2-methylphenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3773092
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024
(E)-3-[3-bromo-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126229838
3-(4-acetamidophenyl)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 5241148
(E)-N-(2-chlorophenyl)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enamide
CID 99905060
(E)-N-(2-chlorophenyl)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126258358
2-[4-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]acetic acid
CID 1274782
(Z)-2-cyano-3-[3,5-dichloro-4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126258899
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126263424
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232921
(E)-3-[4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 126276204

Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 126232336) is (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is Cc1ccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccccc3Cl)cc2)cc1.
What is the InChIKey of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is PDDDEXGLYJKAGS-XMHGGMMESA-N. The full InChI is InChI=1S/C25H20ClN3O3/c1-17-6-10-20(11-7-17)28-24(30)16-32-21-12-8-18(9-13-21)14-19(15-27)25(31)29-23-5-3-2-4-22(23)26/h2-14H,16H2,1H3,(H,28,30)(H,29,31)/b19-14+.
What are the key properties of (E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-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-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 126232336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).