2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

C27H25N3O6 — CID 3923144

IUPAC2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C27H25N3O6/c1-3-35-25-15-18(14-19(16-28)27(33)29-20-9-11-21(31)12-10-20)8-13-24(25)36-17-26(32)30-22-6-4-5-7-23(22)34-2/h4-15,31H,3,17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyMLKWYXAADZPNNU-UHFFFAOYSA-N
MW487.51 g/mol
LogP4.36
Rot. Bonds10

About 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 3923144) has the molecular formula C27H25N3O6 and a molecular weight of 487.51 g/mol. Its IUPAC name is 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID3923144
Molecular FormulaC27H25N3O6
Molecular Weight487.51 g/mol
Exact Mass487.17
IUPAC Name2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1OCC(=O)Nc1ccccc1OC
InChIInChI=1S/C27H25N3O6/c1-3-35-25-15-18(14-19(16-28)27(33)29-20-9-11-21(31)12-10-20)8-13-24(25)36-17-26(32)30-22-6-4-5-7-23(22)34-2/h4-15,31H,3,17H2,1-2H3,(H,29,33)(H,30,32)
InChIKeyMLKWYXAADZPNNU-UHFFFAOYSA-N
XLogP4.36
TPSA129.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.51
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 126271005
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126388082
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 99915300
(Z)-3-[3-bromo-5-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126394021
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,3-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]prop-2-enoyl]amino]benzoate
CID 126267594
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126224260

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 3923144) is 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is CCOc1cc(C=C(C#N)C(=O)Nc2ccc(O)cc2)ccc1OCC(=O)Nc1ccccc1OC.
What is the InChIKey of 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is MLKWYXAADZPNNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O6/c1-3-35-25-15-18(14-19(16-28)27(33)29-20-9-11-21(31)12-10-20)8-13-24(25)36-17-26(32)30-22-6-4-5-7-23(22)34-2/h4-15,31H,3,17H2,1-2H3,(H,29,33)(H,30,32).
What are the key properties of 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 487.51 g/mol, XLogP of 4.36, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 3923144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).