(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

C28H26ClN3O5 — CID 126374811

IUPAC(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C28H26ClN3O5/c1-4-36-25-15-19(13-20(16-30)28(34)32-22-7-5-6-18(2)12-22)14-24(29)27(25)37-17-26(33)31-21-8-10-23(35-3)11-9-21/h5-15H,4,17H2,1-3H3,(H,31,33)(H,32,34)/b20-13+
InChIKeyMGMIKXQKUKZGNA-DEDYPNTBSA-N
MW519.99 g/mol
LogP5.62
Rot. Bonds10

About (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide

(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (PubChem CID 126374811) has the molecular formula C28H26ClN3O5 and a molecular weight of 519.99 g/mol. Its IUPAC name is (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
PubChem CID126374811
Molecular FormulaC28H26ClN3O5
Molecular Weight519.99 g/mol
Exact Mass519.16
IUPAC Name(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C28H26ClN3O5/c1-4-36-25-15-19(13-20(16-30)28(34)32-22-7-5-6-18(2)12-22)14-24(29)27(25)37-17-26(33)31-21-8-10-23(35-3)11-9-21/h5-15H,4,17H2,1-3H3,(H,31,33)(H,32,34)/b20-13+
InChIKeyMGMIKXQKUKZGNA-DEDYPNTBSA-N
XLogP5.62
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.99
LogP ≤ 55.62
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

(E)-3-[3-chloro-5-methoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126387965
2-cyano-3-[3-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 5124063
(Z)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126379495
(E)-3-[3-bromo-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126061460
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126231778
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126051303
(E)-3-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126259373
(E)-3-[3-bromo-5-ethoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126060246
(E)-2-cyano-3-[3,5-dichloro-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126267314
(E)-3-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 126257455
2-[2-chloro-4-[(E)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-6-methoxyphenoxy]acetic acid
CID 1269354
(E)-N-(3-chlorophenyl)-2-cyano-3-[3-ethoxy-5-iodo-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126050039

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide (CID 126374811) is (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is CCOc1cc(/C=C(\C#N)C(=O)Nc2cccc(C)c2)cc(Cl)c1OCC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
The InChIKey is MGMIKXQKUKZGNA-DEDYPNTBSA-N. The full InChI is InChI=1S/C28H26ClN3O5/c1-4-36-25-15-19(13-20(16-30)28(34)32-22-7-5-6-18(2)12-22)14-24(29)27(25)37-17-26(33)31-21-8-10-23(35-3)11-9-21/h5-15H,4,17H2,1-3H3,(H,31,33)(H,32,34)/b20-13+.
What are the key properties of (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide?
(E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide has a molecular weight of 519.99 g/mol, XLogP of 5.62, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-5-ethoxy-4-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(3-methylphenyl)prop-2-enamide is sourced from PubChem (CID 126374811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).