4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid

C18H14O6 — CID 11723886

IUPAC4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(OCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C18H14O6/c1-10-16-13(3-2-4-14(16)24-17(10)18(19)20)21-8-11-5-6-12-15(7-11)23-9-22-12/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyUYYKBYIYCUBFIW-UHFFFAOYSA-N
MW326.30 g/mol
LogP3.75
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid

4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 11723886) has the molecular formula C18H14O6 and a molecular weight of 326.30 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID11723886
Molecular FormulaC18H14O6
Molecular Weight326.30 g/mol
Exact Mass326.08
IUPAC Name4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2cccc(OCc3ccc4c(c3)OCO4)c12
InChIInChI=1S/C18H14O6/c1-10-16-13(3-2-4-14(16)24-17(10)18(19)20)21-8-11-5-6-12-15(7-11)23-9-22-12/h2-7H,8-9H2,1H3,(H,19,20)
InChIKeyUYYKBYIYCUBFIW-UHFFFAOYSA-N
XLogP3.75
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10638827
4-[(4-methoxyphenyl)methoxy]-3-methyl-1-benzofuran-2-carboxylic acid
CID 10543106
7-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]heptanoic acid
CID 139921861
2-(1,3-benzodioxol-5-ylmethoxy)benzenecarbothioamide
CID 28602236
2-(1,3-benzodioxol-5-ylmethoxy)aniline
CID 11791381
1-[2-(1,3-benzodioxol-5-ylmethoxy)-5-bromophenyl]ethanone
CID 78906397
2-(1,3-benzodioxol-5-ylmethoxy)-4-methoxybenzamide
CID 18166105
2-[3-[5-(1,3-benzodioxol-5-ylmethoxy)-2-cyanophenoxy]-2-methylphenyl]acetic acid
CID 67697409
4-(1,3-benzodioxol-5-ylmethoxy)-2,3-dihydroinden-1-one
CID 24582197
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[3-[(2,3-dichlorophenoxy)methyl]phenyl]methanone
CID 19293211
4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde
CID 79111108
1-[2-(1,3-benzodioxol-5-ylmethoxy)phenyl]ethanamine
CID 43189048

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid (CID 11723886) is 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2cccc(OCc3ccc4c(c3)OCO4)c12.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is UYYKBYIYCUBFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O6/c1-10-16-13(3-2-4-14(16)24-17(10)18(19)20)21-8-11-5-6-12-15(7-11)23-9-22-12/h2-7H,8-9H2,1H3,(H,19,20).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid?
4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 326.30 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethoxy)-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 11723886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).