[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate

C26H30N2O6 — CID 19237025

IUPAC[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(/C=C(\C#N)C(N)=O)cc2OC)cc1OCC
InChIInChI=1S/C26H30N2O6/c1-4-6-13-33-21-10-7-18(15-24(21)32-5-2)9-12-25(29)34-22-11-8-19(16-23(22)31-3)14-20(17-27)26(28)30/h7-8,10-11,14-16H,4-6,9,12-13H2,1-3H3,(H2,28,30)/b20-14+
InChIKeyCXPHUMMIPFGYJR-XSFVSMFZSA-N
MW466.53 g/mol
LogP4.20
Rot. Bonds13

About [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate

[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate (PubChem CID 19237025) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
PubChem CID19237025
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate
SMILESCCCCOc1ccc(CCC(=O)Oc2ccc(/C=C(\C#N)C(N)=O)cc2OC)cc1OCC
InChIInChI=1S/C26H30N2O6/c1-4-6-13-33-21-10-7-18(15-24(21)32-5-2)9-12-25(29)34-22-11-8-19(16-23(22)31-3)14-20(17-27)26(28)30/h7-8,10-11,14-16H,4-6,9,12-13H2,1-3H3,(H2,28,30)/b20-14+
InChIKeyCXPHUMMIPFGYJR-XSFVSMFZSA-N
XLogP4.20
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 6025938
2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4165571
(E)-2-cyano-3-[3-ethoxy-4-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6062149
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
ethyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-methylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19220606
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
(Z)-3-(4-butoxy-3-methoxyphenyl)-2-cyano-N-propan-2-ylprop-2-enamide
CID 19183683
(2Z,4R)-2-[(3-butoxy-4-methoxyphenyl)methylidene]-4-methyl-3-oxohexanenitrile
CID 52521558
2-cyano-3-[3-methoxy-4-(2-phenylethoxy)phenyl]prop-2-enamide
CID 71424089
ethyl 3-(4-butanoyloxy-3-ethoxyphenyl)-2-cyanoprop-2-enoate
CID 3467794
ethyl 2-cyano-3-[3-methoxy-4-[4-(4-methoxyphenoxy)butanoyloxy]phenyl]prop-2-enoate
CID 3610975
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-methoxyacetate
CID 19184446

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The IUPAC name of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate (CID 19237025) is [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate.
What is the SMILES notation for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The canonical SMILES for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate is CCCCOc1ccc(CCC(=O)Oc2ccc(/C=C(\C#N)C(N)=O)cc2OC)cc1OCC.
What is the InChIKey of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
The InChIKey is CXPHUMMIPFGYJR-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-4-6-13-33-21-10-7-18(15-24(21)32-5-2)9-12-25(29)34-22-11-8-19(16-23(22)31-3)14-20(17-27)26(28)30/h7-8,10-11,14-16H,4-6,9,12-13H2,1-3H3,(H2,28,30)/b20-14+.
What are the key properties of [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate?
[4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate has a molecular weight of 466.53 g/mol, XLogP of 4.20, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-(4-butoxy-3-ethoxyphenyl)propanoate is sourced from PubChem (CID 19237025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).