3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid

C20H18O6 — CID 68538414

IUPAC3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)c2cc(C3(C)OCCO3)oc12
InChIInChI=1S/C20H18O6/c1-20(24-8-9-25-20)17-11-15-14(6-7-16(23-2)18(15)26-17)12-4-3-5-13(10-12)19(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,21,22)
InChIKeyAOEZCNPRQMFRPI-UHFFFAOYSA-N
MW354.36 g/mol
LogP4.03
Rot. Bonds4

About 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid

3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid (PubChem CID 68538414) has the molecular formula C20H18O6 and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid
PubChem CID68538414
Molecular FormulaC20H18O6
Molecular Weight354.36 g/mol
Exact Mass354.11
IUPAC Name3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid
SMILESCOc1ccc(-c2cccc(C(=O)O)c2)c2cc(C3(C)OCCO3)oc12
InChIInChI=1S/C20H18O6/c1-20(24-8-9-25-20)17-11-15-14(6-7-16(23-2)18(15)26-17)12-4-3-5-13(10-12)19(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,21,22)
InChIKeyAOEZCNPRQMFRPI-UHFFFAOYSA-N
XLogP4.03
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran
CID 18526067
3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-3-(pyridin-3-ylmethylamino)-1-benzofuran-4-yl]benzoic acid
CID 68879628
3-(8-methoxyquinolin-5-yl)benzoic acid
CID 82039973
3-(2-methoxyphenyl)benzoic acid
CID 2759547
1-[3-(4-methoxynaphthalen-1-yl)phenyl]ethanone
CID 61033105
3-(2-fluoro-3-methoxyphenyl)benzoic acid
CID 53216650
3-(2,3,4-trimethoxyphenyl)benzamide
CID 174562773
3-[5-[1-(2,4,6-trioxo-1,3-diazinan-5-ylidene)ethyl]furan-2-yl]benzoic acid
CID 69329715
3-(3-hydroxyphenyl)-4-methoxybenzoic acid
CID 115045204
3-(3-carboxyphenyl)-2-methoxybenzenediazonium
CID 170689275
3-(3-methoxy-4-methylphenyl)benzoic acid
CID 53216637
3-(3-bromophenyl)-4-methoxybenzoic acid
CID 115503797

Frequently Asked Questions

What is the IUPAC name of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid?
The IUPAC name of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid (CID 68538414) is 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid.
What is the SMILES notation for 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid?
The canonical SMILES for 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid is COc1ccc(-c2cccc(C(=O)O)c2)c2cc(C3(C)OCCO3)oc12.
What is the InChIKey of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid?
The InChIKey is AOEZCNPRQMFRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O6/c1-20(24-8-9-25-20)17-11-15-14(6-7-16(23-2)18(15)26-17)12-4-3-5-13(10-12)19(21)22/h3-7,10-11H,8-9H2,1-2H3,(H,21,22).
What are the key properties of 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid?
3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid has a molecular weight of 354.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-methoxy-2-(2-methyl-1,3-dioxolan-2-yl)-1-benzofuran-4-yl]benzoic acid is sourced from PubChem (CID 68538414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).