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

C28H27N3O5 — CID 126271005

IUPAC(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C28H27N3O5/c1-4-35-26-15-20(14-21(16-29)28(34)31-22-8-10-24(32)11-9-22)6-12-25(26)36-17-27(33)30-23-7-5-18(2)19(3)13-23/h5-15,32H,4,17H2,1-3H3,(H,30,33)(H,31,34)/b21-14+
InChIKeyGESLZRVNYFANLE-KGENOOAVSA-N
MW485.54 g/mol
LogP4.97
Rot. Bonds9

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

(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 126271005) has the molecular formula C28H27N3O5 and a molecular weight of 485.54 g/mol. Its IUPAC name is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID126271005
Molecular FormulaC28H27N3O5
Molecular Weight485.54 g/mol
Exact Mass485.20
IUPAC Name(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C28H27N3O5/c1-4-35-26-15-20(14-21(16-29)28(34)31-22-8-10-24(32)11-9-22)6-12-25(26)36-17-27(33)30-23-7-5-18(2)19(3)13-23/h5-15,32H,4,17H2,1-3H3,(H,30,33)(H,31,34)/b21-14+
InChIKeyGESLZRVNYFANLE-KGENOOAVSA-N
XLogP4.97
TPSA120.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(2,4-dimethylphenyl)prop-2-enamide
CID 126268978
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 7783960
2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 3923144
(Z)-2-cyano-3-(3-ethoxy-4-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 869243
(E)-3-[3-chloro-4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126255877
(Z)-2-cyano-3-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-methylphenyl)prop-2-enamide
CID 126269008
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17263324
(E)-2-cyano-3-[3-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126050204
2-cyano-3-[3-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 4619988
2-cyano-3-(3,4-diethoxyphenyl)-N-(4-methylphenyl)prop-2-enamide
CID 75895568
ethyl 2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]prop-2-enoate
CID 1110154
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 126271005) is (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(O)cc2)ccc1OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is GESLZRVNYFANLE-KGENOOAVSA-N. The full InChI is InChI=1S/C28H27N3O5/c1-4-35-26-15-20(14-21(16-29)28(34)31-22-8-10-24(32)11-9-22)6-12-25(26)36-17-27(33)30-23-7-5-18(2)19(3)13-23/h5-15,32H,4,17H2,1-3H3,(H,30,33)(H,31,34)/b21-14+.
What are the key properties of (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 485.54 g/mol, XLogP of 4.97, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 126271005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).