(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide

C27H25N3O5 — CID 6157841

IUPAC(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C27H25N3O5/c1-3-34-22-14-12-21(13-15-22)29-27(32)20(17-28)16-19-8-4-6-10-24(19)35-18-26(31)30-23-9-5-7-11-25(23)33-2/h4-16H,3,18H2,1-2H3,(H,29,32)(H,30,31)/b20-16+
InChIKeyCSISDGFPUCQYQZ-CAPFRKAQSA-N
MW471.51 g/mol
LogP4.66
Rot. Bonds10

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

(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (PubChem CID 6157841) has the molecular formula C27H25N3O5 and a molecular weight of 471.51 g/mol. Its IUPAC name is (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
PubChem CID6157841
Molecular FormulaC27H25N3O5
Molecular Weight471.51 g/mol
Exact Mass471.18
IUPAC Name(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
SMILESCCOc1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCC(=O)Nc2ccccc2OC)cc1
InChIInChI=1S/C27H25N3O5/c1-3-34-22-14-12-21(13-15-22)29-27(32)20(17-28)16-19-8-4-6-10-24(19)35-18-26(31)30-23-9-5-7-11-25(23)33-2/h4-16H,3,18H2,1-2H3,(H,29,32)(H,30,31)/b20-16+
InChIKeyCSISDGFPUCQYQZ-CAPFRKAQSA-N
XLogP4.66
TPSA109.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 54.66
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-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 126389241
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126257138
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-2-cyano-N-(4-methoxyphenyl)-3-[2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126231021
(Z)-2-cyano-3-[2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 126275191
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[3-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126263442
(Z)-3-[5-chloro-2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methylphenyl)prop-2-enamide
CID 126380789
2-cyano-3-[3-ethoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 3923144
(Z)-3-[3-chloro-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126381018
(Z)-N-(3-chlorophenyl)-2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126381407

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide (CID 6157841) is (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is CCOc1ccc(NC(=O)/C(C#N)=C/c2ccccc2OCC(=O)Nc2ccccc2OC)cc1.
What is the InChIKey of (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
The InChIKey is CSISDGFPUCQYQZ-CAPFRKAQSA-N. The full InChI is InChI=1S/C27H25N3O5/c1-3-34-22-14-12-21(13-15-22)29-27(32)20(17-28)16-19-8-4-6-10-24(19)35-18-26(31)30-23-9-5-7-11-25(23)33-2/h4-16H,3,18H2,1-2H3,(H,29,32)(H,30,31)/b20-16+.
What are the key properties of (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide?
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide has a molecular weight of 471.51 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide is sourced from PubChem (CID 6157841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).