(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

C27H24ClN3O5 — CID 126224260

IUPAC(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O5/c1-3-35-25-15-18(14-19(16-29)27(33)31-22-9-11-23(34-2)12-10-22)4-13-24(25)36-17-26(32)30-21-7-5-20(28)6-8-21/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)/b19-14+
InChIKeyGZTQBNLKZWQOPA-XMHGGMMESA-N
MW505.96 g/mol
LogP5.31
Rot. Bonds10

About (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide

(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 126224260) has the molecular formula C27H24ClN3O5 and a molecular weight of 505.96 g/mol. Its IUPAC name is (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID126224260
Molecular FormulaC27H24ClN3O5
Molecular Weight505.96 g/mol
Exact Mass505.14
IUPAC Name(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C27H24ClN3O5/c1-3-35-25-15-18(14-19(16-29)27(33)31-22-9-11-23(34-2)12-10-22)4-13-24(25)36-17-26(32)30-21-7-5-20(28)6-8-21/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)/b19-14+
InChIKeyGZTQBNLKZWQOPA-XMHGGMMESA-N
XLogP5.31
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.96
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 124551570
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 5013466
methyl 4-[[(Z)-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126383416
(Z)-3-[3-bromo-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126392594
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-ethoxyphenoxy]acetate
CID 2213184
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 44784686
N-benzyl-2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 3958145
(Z)-2-cyano-3-[4-[2-(4-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 124548394
(E)-3-[3-chloro-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 126380601
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126388082
2-[4-[(E)-3-(4-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetate
CID 2208598

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide (CID 126224260) is (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2ccc(OC)cc2)ccc1OCC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is GZTQBNLKZWQOPA-XMHGGMMESA-N. The full InChI is InChI=1S/C27H24ClN3O5/c1-3-35-25-15-18(14-19(16-29)27(33)31-22-9-11-23(34-2)12-10-22)4-13-24(25)36-17-26(32)30-21-7-5-20(28)6-8-21/h4-15H,3,17H2,1-2H3,(H,30,32)(H,31,33)/b19-14+.
What are the key properties of (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide?
(E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 505.96 g/mol, XLogP of 5.31, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-(4-chloroanilino)-2-oxoethoxy]-3-ethoxyphenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 126224260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).