1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium

C22H23O5+ — CID 173307400

IUPAC1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium
SMILESCOc1ccc(C=Cc2[o+]c(C)cc3cc(OC)c(OC)cc23)c(OC)c1
InChIInChI=1S/C22H23O5/c1-14-10-16-11-21(25-4)22(26-5)13-18(16)19(27-14)9-7-15-6-8-17(23-2)12-20(15)24-3/h6-13H,1-5H3/q+1
InChIKeySJUUANOJHIVQEV-UHFFFAOYSA-N
MW367.42 g/mol
LogP5.23
Rot. Bonds6

About 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium

1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium (PubChem CID 173307400) has the molecular formula C22H23O5+ and a molecular weight of 367.42 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium
PubChem CID173307400
Molecular FormulaC22H23O5+
Molecular Weight367.42 g/mol
Exact Mass367.15
IUPAC Name1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium
SMILESCOc1ccc(C=Cc2[o+]c(C)cc3cc(OC)c(OC)cc23)c(OC)c1
InChIInChI=1S/C22H23O5/c1-14-10-16-11-21(25-4)22(26-5)13-18(16)19(27-14)9-7-15-6-8-17(23-2)12-20(15)24-3/h6-13H,1-5H3/q+1
InChIKeySJUUANOJHIVQEV-UHFFFAOYSA-N
XLogP5.23
TPSA48.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.42
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium (CID 173307400) is 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium is COc1ccc(C=Cc2[o+]c(C)cc3cc(OC)c(OC)cc23)c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium?
The InChIKey is SJUUANOJHIVQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23O5/c1-14-10-16-11-21(25-4)22(26-5)13-18(16)19(27-14)9-7-15-6-8-17(23-2)12-20(15)24-3/h6-13H,1-5H3/q+1.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium?
1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium has a molecular weight of 367.42 g/mol, XLogP of 5.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)ethenyl]-6,7-dimethoxy-3-methylisochromenylium is sourced from PubChem (CID 173307400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).