3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile

C23H25NO5 — CID 132765956

IUPAC3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile
SMILESCCCC1(C#N)OC(c2ccc(OC)c(OC)c2)=Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H25NO5/c1-6-9-23(14-24)17-13-22(28-5)21(27-4)12-16(17)11-19(29-23)15-7-8-18(25-2)20(10-15)26-3/h7-8,10-13H,6,9H2,1-5H3
InChIKeyGEMSCRAFSQREJG-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.77
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile

3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile (PubChem CID 132765956) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile
PubChem CID132765956
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile
SMILESCCCC1(C#N)OC(c2ccc(OC)c(OC)c2)=Cc2cc(OC)c(OC)cc21
InChIInChI=1S/C23H25NO5/c1-6-9-23(14-24)17-13-22(28-5)21(27-4)12-16(17)11-19(29-23)15-7-8-18(25-2)20(10-15)26-3/h7-8,10-13H,6,9H2,1-5H3
InChIKeyGEMSCRAFSQREJG-UHFFFAOYSA-N
XLogP4.77
TPSA69.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-diethoxyphenyl)-6,7-dimethoxy-1-methyl-1-phenylisochromene
CID 132779363
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-methyl-1-thiophen-2-ylisochromene
CID 15358081
1-ethyl-6,7-dimethoxy-1-methyl-3-(4-propoxyphenyl)isochromene
CID 132777790
2-[3-(4-ethoxyphenyl)-6,7-dimethoxy-1-methylisochromen-1-yl]acetic acid
CID 15548266
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
2,5-bis(4-ethoxy-3-methoxyphenyl)-3,4-dimethylfuran
CID 11069311
5-(3-isocyano-4-methoxyphenyl)-2,2-dimethylfuran-3-one
CID 59354800
5-(3,4-dimethoxyphenyl)-3-propyl-1,2,4-oxadiazole
CID 768428
3-(3,4-dimethoxyphenyl)-2-methoxybenzo[f]chromen-1-one
CID 73346146
4-(3-ethylphenyl)-1,2-dimethoxybenzene
CID 67818138
2-(3,4-dimethoxyphenyl)-5-ethylsulfonyl-1,3,4-oxadiazole
CID 56957991
2-(3,4-dimethoxyphenyl)-1,3-dimethoxy-5-pentylbenzene
CID 178159435

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile (CID 132765956) is 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile is CCCC1(C#N)OC(c2ccc(OC)c(OC)c2)=Cc2cc(OC)c(OC)cc21.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile?
The InChIKey is GEMSCRAFSQREJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-6-9-23(14-24)17-13-22(28-5)21(27-4)12-16(17)11-19(29-23)15-7-8-18(25-2)20(10-15)26-3/h7-8,10-13H,6,9H2,1-5H3.
What are the key properties of 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile?
3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile has a molecular weight of 395.46 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-6,7-dimethoxy-1-propylisochromene-1-carbonitrile is sourced from PubChem (CID 132765956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).