8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid

C24H22O10 — CID 19688728

IUPAC8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
SMILESCOCOc1c(C(=O)O)c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2cc3c(cc12)OCO3
InChIInChI=1S/C24H22O10/c1-28-10-34-22-14-9-18-17(32-11-33-18)8-13(14)19(20(24(27)31-4)21(22)23(25)26)12-5-6-15(29-2)16(7-12)30-3/h5-9H,10-11H2,1-4H3,(H,25,26)
InChIKeyUYYYZHMZKOCSSH-UHFFFAOYSA-N
MW470.43 g/mol
LogP3.72
Rot. Bonds8

About 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid

8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid (PubChem CID 19688728) has the molecular formula C24H22O10 and a molecular weight of 470.43 g/mol. Its IUPAC name is 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid.

Molecular Properties

Compound Name8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
PubChem CID19688728
Molecular FormulaC24H22O10
Molecular Weight470.43 g/mol
Exact Mass470.12
IUPAC Name8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid
SMILESCOCOc1c(C(=O)O)c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2cc3c(cc12)OCO3
InChIInChI=1S/C24H22O10/c1-28-10-34-22-14-9-18-17(32-11-33-18)8-13(14)19(20(24(27)31-4)21(22)23(25)26)12-5-6-15(29-2)16(7-12)30-3/h5-9H,10-11H2,1-4H3,(H,25,26)
InChIKeyUYYYZHMZKOCSSH-UHFFFAOYSA-N
XLogP3.72
TPSA118.98 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid with MolForge

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Related Compounds

dimethyl 5-hydroxy-8-(3,4,5-trimethoxyphenyl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 13418739
dimethyl 8-(1,3-benzodioxol-5-yl)-5-hydroxybenzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10455017
1-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)-4,6,7-trimethoxy-N-methylnaphthalene-2-carboxamide
CID 90317207
5-(3,4-dimethoxyphenyl)-9-methoxy-[1]benzofuro[5,6-f][1,3]benzodioxol-8-one
CID 162850692
methyl 6-iodo-4-(methoxymethoxy)-1,3-benzodioxole-5-carboxylate
CID 24886180
5-chloro-8-(3,4-dimethoxyphenyl)-6,7-dimethylbenzo[f][1,3]benzodioxole
CID 11440150
dimethyl 5-(1,3-benzodioxol-5-yl)benzo[f][1,3]benzodioxole-6,7-dicarboxylate
CID 10454119
3-[(3,4-dimethoxyphenyl)methoxycarbonyl]-5,6,7-trimethoxy-1-(methoxymethoxy)naphthalene-2-carboxylic acid
CID 70412899
dimethyl 9-(1,3-benzodioxol-5-yl)-6-hydroxybenzo[g][1,3]benzodioxole-7,8-dicarboxylate
CID 19353278
4-(3,4-dimethoxyphenyl)-2,6-dimethylpyridine-3,5-dicarboxylic acid
CID 3434675
[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate
CID 139511912
4-(3,4-dimethoxyphenyl)-2-ethyl-6,7-dimethoxyquinoline-3-carboxylic acid
CID 22097630

Frequently Asked Questions

What is the IUPAC name of 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid?
The IUPAC name of 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid (CID 19688728) is 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid.
What is the SMILES notation for 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid?
The canonical SMILES for 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid is COCOc1c(C(=O)O)c(C(=O)OC)c(-c2ccc(OC)c(OC)c2)c2cc3c(cc12)OCO3.
What is the InChIKey of 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid?
The InChIKey is UYYYZHMZKOCSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O10/c1-28-10-34-22-14-9-18-17(32-11-33-18)8-13(14)19(20(24(27)31-4)21(22)23(25)26)12-5-6-15(29-2)16(7-12)30-3/h5-9H,10-11H2,1-4H3,(H,25,26).
What are the key properties of 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid?
8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid has a molecular weight of 470.43 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4-dimethoxyphenyl)-7-methoxycarbonyl-5-(methoxymethoxy)benzo[f][1,3]benzodioxole-6-carboxylic acid is sourced from PubChem (CID 19688728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).