4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid

C26H20O8 — CID 19363006

IUPAC4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H20O8/c1-31-19-9-7-18(8-10-19)26(30)20(12-15-2-4-16(5-3-15)24(27)28)23(25(29)34-26)17-6-11-21-22(13-17)33-14-32-21/h2-11,13,30H,12,14H2,1H3,(H,27,28)
InChIKeyUXOQDQBOHVUGPT-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.52
Rot. Bonds6

About 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid

4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid (PubChem CID 19363006) has the molecular formula C26H20O8 and a molecular weight of 460.44 g/mol. Its IUPAC name is 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid
PubChem CID19363006
Molecular FormulaC26H20O8
Molecular Weight460.44 g/mol
Exact Mass460.12
IUPAC Name4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid
SMILESCOc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C26H20O8/c1-31-19-9-7-18(8-10-19)26(30)20(12-15-2-4-16(5-3-15)24(27)28)23(25(29)34-26)17-6-11-21-22(13-17)33-14-32-21/h2-11,13,30H,12,14H2,1H3,(H,27,28)
InChIKeyUXOQDQBOHVUGPT-UHFFFAOYSA-N
XLogP3.52
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

1,3-Benzodioxole-5-carboxylic acid
CID 7196
9-(1,3-Benzodioxol-5-yl)-4-hydroxy-6,7-dimethoxynaphtho(2,3-c)furan-1(3H)-one
CID 100492
Bicyclol
CID 9821754
PD156707
CID 23670447
PD-155080
CID 11742628
Methyl piperonylate
CID 67590
Justicidin B
CID 442882
(2E)-1-(1,3-benzodioxol-5-yl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 7947636
Retrojusticidin B
CID 460888
Casearborin B
CID 5352095
Benzo-1,3-dioxole-5-acetic acid
CID 76115
1,3-Benzodioxole-5-carboxylic acid, ethyl ester
CID 81391

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid (CID 19363006) is 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid is COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid?
The InChIKey is UXOQDQBOHVUGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20O8/c1-31-19-9-7-18(8-10-19)26(30)20(12-15-2-4-16(5-3-15)24(27)28)23(25(29)34-26)17-6-11-21-22(13-17)33-14-32-21/h2-11,13,30H,12,14H2,1H3,(H,27,28).
What are the key properties of 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid?
4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid has a molecular weight of 460.44 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzodioxol-5-yl)-2-hydroxy-2-(4-methoxyphenyl)-5-oxofuran-3-yl]methyl]benzoic acid is sourced from PubChem (CID 19363006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).