4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate

C22H21NO6 — CID 69270180

IUPAC4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H21NO6/c1-26-19-9-6-16(13-20(19)27-2)17(14-23)12-15-4-7-18(8-5-15)29-22(25)11-10-21(24)28-3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyBCLHLASDBIXCIV-UHFFFAOYSA-N
MW395.41 g/mol
LogP3.63
Rot. Bonds8

About 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate

4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate (PubChem CID 69270180) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate.

Molecular Properties

Compound Name4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
PubChem CID69270180
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate
SMILESCOC(=O)CCC(=O)Oc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C22H21NO6/c1-26-19-9-6-16(13-20(19)27-2)17(14-23)12-15-4-7-18(8-5-15)29-22(25)11-10-21(24)28-3/h4-9,12-13H,10-11H2,1-3H3
InChIKeyBCLHLASDBIXCIV-UHFFFAOYSA-N
XLogP3.63
TPSA94.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.63
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': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] acetate
CID 10041861
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 39113749
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650
2-[4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenoxy]butanoic acid
CID 69273149
2-(3,4-dimethoxyphenyl)-3-[4-(2-phenoxyethoxy)phenyl]prop-2-enenitrile
CID 4296561
[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 69272257
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] adamantane-1-carboxylate
CID 39113804
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
sodium (Z)-2-(3,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enenitrile
CID 23089833
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 4-(dimethylsulfamoyl)benzoate
CID 39113694
[3-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 2-(3,4-dimethoxyphenyl)acetate
CID 39115398

Frequently Asked Questions

What is the IUPAC name of 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate?
The IUPAC name of 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate (CID 69270180) is 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate.
What is the SMILES notation for 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate?
The canonical SMILES for 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate is COC(=O)CCC(=O)Oc1ccc(C=C(C#N)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate?
The InChIKey is BCLHLASDBIXCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-26-19-9-6-16(13-20(19)27-2)17(14-23)12-15-4-7-18(8-5-15)29-22(25)11-10-21(24)28-3/h4-9,12-13H,10-11H2,1-3H3.
What are the key properties of 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate?
4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate has a molecular weight of 395.41 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 1-O-methyl butanedioate is sourced from PubChem (CID 69270180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).