3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid

C17H14O4 — CID 117174375

IUPAC3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid
SMILESCc1ccccc1OCc1coc2ccc(C(=O)O)cc12
InChIInChI=1S/C17H14O4/c1-11-4-2-3-5-15(11)20-9-13-10-21-16-7-6-12(17(18)19)8-14(13)16/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyMAQSWYREIBCMIL-UHFFFAOYSA-N
MW282.30 g/mol
LogP4.02
Rot. Bonds4

About 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid

3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid (PubChem CID 117174375) has the molecular formula C17H14O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid
PubChem CID117174375
Molecular FormulaC17H14O4
Molecular Weight282.30 g/mol
Exact Mass282.09
IUPAC Name3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid
SMILESCc1ccccc1OCc1coc2ccc(C(=O)O)cc12
InChIInChI=1S/C17H14O4/c1-11-4-2-3-5-15(11)20-9-13-10-21-16-7-6-12(17(18)19)8-14(13)16/h2-8,10H,9H2,1H3,(H,18,19)
InChIKeyMAQSWYREIBCMIL-UHFFFAOYSA-N
XLogP4.02
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methylphenoxy)methyl]-1-benzofuran-5-ol
CID 117174239
3-fluoro-4-[(2-methylphenoxy)methyl]benzoic acid
CID 63073082
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
3-methyl-4-[(2-methylphenoxy)methyl]benzamide
CID 114486222
7-fluoro-3-[(2-methylphenoxy)methyl]-1-benzofuran
CID 117181030
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
3-(morpholin-4-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174369
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
2-amino-6-[(2-methylphenoxy)methyl]benzoic acid
CID 104825317
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-[(2-methylphenoxy)methyl]pyridine-2-carboxylic acid
CID 63073600

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid?
The IUPAC name of 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid (CID 117174375) is 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid.
What is the SMILES notation for 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid?
The canonical SMILES for 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid is Cc1ccccc1OCc1coc2ccc(C(=O)O)cc12.
What is the InChIKey of 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid?
The InChIKey is MAQSWYREIBCMIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O4/c1-11-4-2-3-5-15(11)20-9-13-10-21-16-7-6-12(17(18)19)8-14(13)16/h2-8,10H,9H2,1H3,(H,18,19).
What are the key properties of 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid?
3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid has a molecular weight of 282.30 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylphenoxy)methyl]-1-benzofuran-5-carboxylic acid is sourced from PubChem (CID 117174375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).