3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid

C17H14O5 — CID 117181179

IUPAC3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid
SMILESCOc1ccc(OCc2coc3c(C(=O)O)cccc23)cc1
InChIInChI=1S/C17H14O5/c1-20-12-5-7-13(8-6-12)21-9-11-10-22-16-14(11)3-2-4-15(16)17(18)19/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeySBOLMOZJBAPNGP-UHFFFAOYSA-N
MW298.29 g/mol
LogP3.72
Rot. Bonds5

About 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid

3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid (PubChem CID 117181179) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid
PubChem CID117181179
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid
SMILESCOc1ccc(OCc2coc3c(C(=O)O)cccc23)cc1
InChIInChI=1S/C17H14O5/c1-20-12-5-7-13(8-6-12)21-9-11-10-22-16-14(11)3-2-4-15(16)17(18)19/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeySBOLMOZJBAPNGP-UHFFFAOYSA-N
XLogP3.72
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181176
3-[(3-hydroxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid
CID 117181173
3-[(4-hydroxyphenoxy)methyl]-1-benzofuran-7-ol
CID 117181099
3-methyl-1-benzofuran-7-carboxylic acid
CID 15643781
3-[(4-methylphenoxy)methyl]-1-benzofuran-7-amine
CID 117181082
3-[(4-chlorophenoxy)methyl]-7-methyl-1-benzofuran
CID 117186097
3-[(cyclobutylamino)methyl]-1-benzofuran-7-carboxylic acid
CID 117181152
3-[(4-bromophenoxy)methyl]-1-benzofuran-7-amine
CID 117181089
7-chloro-3-[(4-fluorophenoxy)methyl]-1-benzofuran
CID 117181095
acetic acid;2-(phenoxymethyl)benzoic acid
CID 154809758
azane;5-[(4-methoxyphenoxy)methyl]furan-3-carboxylic acid
CID 131666805
7-fluoro-3-[[4-(trifluoromethyl)phenoxy]methyl]-1-benzofuran
CID 117181081

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid?
The IUPAC name of 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid (CID 117181179) is 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid.
What is the SMILES notation for 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid?
The canonical SMILES for 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid is COc1ccc(OCc2coc3c(C(=O)O)cccc23)cc1.
What is the InChIKey of 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid?
The InChIKey is SBOLMOZJBAPNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O5/c1-20-12-5-7-13(8-6-12)21-9-11-10-22-16-14(11)3-2-4-15(16)17(18)19/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid?
3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methoxyphenoxy)methyl]-1-benzofuran-7-carboxylic acid is sourced from PubChem (CID 117181179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).