[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

C29H24N2O6 — CID 39113749

IUPAC[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIInChI=1S/C29H24N2O6/c1-35-25-14-11-20(17-26(25)36-2)21(18-30)16-19-9-12-22(13-10-19)37-27(32)8-5-15-31-28(33)23-6-3-4-7-24(23)29(31)34/h3-4,6-7,9-14,16-17H,5,8,15H2,1-2H3/b21-16-
InChIKeyGXDHTSPFLXHJOD-PGMHBOJBSA-N
MW496.52 g/mol
LogP4.75
Rot. Bonds9

About [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate

[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 39113749) has the molecular formula C29H24N2O6 and a molecular weight of 496.52 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
PubChem CID39113749
Molecular FormulaC29H24N2O6
Molecular Weight496.52 g/mol
Exact Mass496.16
IUPAC Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1OC
InChIInChI=1S/C29H24N2O6/c1-35-25-14-11-20(17-26(25)36-2)21(18-30)16-19-9-12-22(13-10-19)37-27(32)8-5-15-31-28(33)23-6-3-4-7-24(23)29(31)34/h3-4,6-7,9-14,16-17H,5,8,15H2,1-2H3/b21-16-
InChIKeyGXDHTSPFLXHJOD-PGMHBOJBSA-N
XLogP4.75
TPSA105.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.52
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
CID 69270180
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 39112793
[4-[(E)-2-cyano-2-(2-fluorophenyl)ethenyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39114223
[4-(2,2-dicyanoethenyl)phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19219161
[3-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39115483
[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184644
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[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-2-phenylethenyl]-2-methoxyphenyl] 4-(4-methoxyphenoxy)butanoate
CID 39114322
(3,4-dimethoxyphenyl)methyl 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9097092

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate (CID 39113749) is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is COc1ccc(/C(C#N)=C\c2ccc(OC(=O)CCCN3C(=O)c4ccccc4C3=O)cc2)cc1OC.
What is the InChIKey of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is GXDHTSPFLXHJOD-PGMHBOJBSA-N. The full InChI is InChI=1S/C29H24N2O6/c1-35-25-14-11-20(17-26(25)36-2)21(18-30)16-19-9-12-22(13-10-19)37-27(32)8-5-15-31-28(33)23-6-3-4-7-24(23)29(31)34/h3-4,6-7,9-14,16-17H,5,8,15H2,1-2H3/b21-16-.
What are the key properties of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate?
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 496.52 g/mol, XLogP of 4.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 39113749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).