(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

C25H20ClN3O4 — CID 126052311

IUPAC(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(Cl)cc2/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c1
InChIInChI=1S/C25H20ClN3O4/c1-16-3-2-4-21(11-16)28-24(31)15-33-23-10-5-19(26)13-17(23)12-18(14-27)25(32)29-20-6-8-22(30)9-7-20/h2-13,30H,15H2,1H3,(H,28,31)(H,29,32)/b18-12+
InChIKeyJKKQEXKRODHDKI-LDADJPATSA-N
MW461.91 g/mol
LogP4.92
Rot. Bonds7

About (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide

(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126052311) has the molecular formula C25H20ClN3O4 and a molecular weight of 461.91 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID126052311
Molecular FormulaC25H20ClN3O4
Molecular Weight461.91 g/mol
Exact Mass461.11
IUPAC Name(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)COc2ccc(Cl)cc2/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c1
InChIInChI=1S/C25H20ClN3O4/c1-16-3-2-4-21(11-16)28-24(31)15-33-23-10-5-19(26)13-17(23)12-18(14-27)25(32)29-20-6-8-22(30)9-7-20/h2-13,30H,15H2,1H3,(H,28,31)(H,29,32)/b18-12+
InChIKeyJKKQEXKRODHDKI-LDADJPATSA-N
XLogP4.92
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 54.92
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

(E)-3-[5-chloro-2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126256079
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126050327
(E)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126054754
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313
(E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126269666
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126051604
(E)-3-[3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126049426
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281
(E)-3-[5-bromo-2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126385597
(Z)-3-[5-chloro-2-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126262900
(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-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide (CID 126052311) is (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is Cc1cccc(NC(=O)COc2ccc(Cl)cc2/C=C(\C#N)C(=O)Nc2ccc(O)cc2)c1.
What is the InChIKey of (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is JKKQEXKRODHDKI-LDADJPATSA-N. The full InChI is InChI=1S/C25H20ClN3O4/c1-16-3-2-4-21(11-16)28-24(31)15-33-23-10-5-19(26)13-17(23)12-18(14-27)25(32)29-20-6-8-22(30)9-7-20/h2-13,30H,15H2,1H3,(H,28,31)(H,29,32)/b18-12+.
What are the key properties of (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 461.91 g/mol, XLogP of 4.92, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126052311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).