[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C26H25N3O6 — CID 19184644

IUPAC[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C26H25N3O6/c1-3-12-28-24(31)18(16-27)14-17-10-11-21(22(15-17)34-2)35-23(30)9-6-13-29-25(32)19-7-4-5-8-20(19)26(29)33/h4-5,7-8,10-11,14-15H,3,6,9,12-13H2,1-2H3,(H,28,31)/b18-14+
InChIKeyLOZYAFLPHVBZME-NBVRZTHBSA-N
MW475.50 g/mol
LogP3.11
Rot. Bonds10

About [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 19184644) has the molecular formula C26H25N3O6 and a molecular weight of 475.50 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID19184644
Molecular FormulaC26H25N3O6
Molecular Weight475.50 g/mol
Exact Mass475.17
IUPAC Name[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)c(OC)c1
InChIInChI=1S/C26H25N3O6/c1-3-12-28-24(31)18(16-27)14-17-10-11-21(22(15-17)34-2)35-23(30)9-6-13-29-25(32)19-7-4-5-8-20(19)26(29)33/h4-5,7-8,10-11,14-15H,3,6,9,12-13H2,1-2H3,(H,28,31)/b18-14+
InChIKeyLOZYAFLPHVBZME-NBVRZTHBSA-N
XLogP3.11
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184640
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] propanoate
CID 19184397
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 2-(2-methoxyphenoxy)acetate
CID 19180015
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39114223
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 19184550
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-[4-(2-methylbutan-2-yl)phenoxy]butanoate
CID 19237117
[4-[(E)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]-2-methoxyphenyl] butanoate
CID 19184409
ethyl (Z)-2-cyano-3-[4-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]-3-ethoxyphenyl]prop-2-enoate
CID 1193417
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-propan-2-ylbenzoate
CID 2071964
(Z)-2-cyano-3-(4-hydroxy-3-methoxyphenyl)-N-propylprop-2-enamide
CID 19183535
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39113749
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206857

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 19184644) is [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is CCCNC(=O)/C(C#N)=C/c1ccc(OC(=O)CCCN2C(=O)c3ccccc3C2=O)c(OC)c1.
What is the InChIKey of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is LOZYAFLPHVBZME-NBVRZTHBSA-N. The full InChI is InChI=1S/C26H25N3O6/c1-3-12-28-24(31)18(16-27)14-17-10-11-21(22(15-17)34-2)35-23(30)9-6-13-29-25(32)19-7-4-5-8-20(19)26(29)33/h4-5,7-8,10-11,14-15H,3,6,9,12-13H2,1-2H3,(H,28,31)/b18-14+.
What are the key properties of [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 475.50 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 19184644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).