(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

C26H23N3O4 — CID 126263528

IUPAC(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2)c1C
InChIInChI=1S/C26H23N3O4/c1-17-4-3-5-24(18(17)2)29-25(31)16-33-23-12-6-19(7-13-23)14-20(15-27)26(32)28-21-8-10-22(30)11-9-21/h3-14,30H,16H2,1-2H3,(H,28,32)(H,29,31)/b20-14+
InChIKeySFKVJHIPXPDSLQ-XSFVSMFZSA-N
MW441.49 g/mol
LogP4.57
Rot. Bonds7

About (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126263528) has the molecular formula C26H23N3O4 and a molecular weight of 441.49 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID126263528
Molecular FormulaC26H23N3O4
Molecular Weight441.49 g/mol
Exact Mass441.17
IUPAC Name(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2)c1C
InChIInChI=1S/C26H23N3O4/c1-17-4-3-5-24(18(17)2)29-25(31)16-33-23-12-6-19(7-13-23)14-20(15-27)26(32)28-21-8-10-22(30)11-9-21/h3-14,30H,16H2,1-2H3,(H,28,32)(H,29,31)/b20-14+
InChIKeySFKVJHIPXPDSLQ-XSFVSMFZSA-N
XLogP4.57
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126256634
(E)-N-benzyl-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126266541
(Z)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-ethoxyphenyl)prop-2-enamide
CID 26476001
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126257138
(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-chloro-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126268244
(E)-N-(2-chlorophenyl)-2-cyano-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126232336
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126264380
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 126267594
methyl 4-[[(Z)-3-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126260962
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126380340
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126013024

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 126263528) is (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is Cc1cccc(NC(=O)COc2ccc(/C=C(\C#N)C(=O)Nc3ccc(O)cc3)cc2)c1C.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is SFKVJHIPXPDSLQ-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H23N3O4/c1-17-4-3-5-24(18(17)2)29-25(31)16-33-23-12-6-19(7-13-23)14-20(15-27)26(32)28-21-8-10-22(30)11-9-21/h3-14,30H,16H2,1-2H3,(H,28,32)(H,29,31)/b20-14+.
What are the key properties of (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 441.49 g/mol, XLogP of 4.57, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126263528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).