3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid

C23H18O5 — CID 10044925

IUPAC3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(COc2cccc(-c3cc4ccccc4o3)c2)c(O)c(C(=O)O)c1
InChIInChI=1S/C23H18O5/c1-14-9-17(22(24)19(10-14)23(25)26)13-27-18-7-4-6-15(11-18)21-12-16-5-2-3-8-20(16)28-21/h2-12,24H,13H2,1H3,(H,25,26)
InChIKeyRNJCSFBTCPRKDV-UHFFFAOYSA-N
MW374.39 g/mol
LogP5.39
Rot. Bonds5

About 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid

3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid (PubChem CID 10044925) has the molecular formula C23H18O5 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid.

Molecular Properties

Compound Name3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid
PubChem CID10044925
Molecular FormulaC23H18O5
Molecular Weight374.39 g/mol
Exact Mass374.12
IUPAC Name3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid
SMILESCc1cc(COc2cccc(-c3cc4ccccc4o3)c2)c(O)c(C(=O)O)c1
InChIInChI=1S/C23H18O5/c1-14-9-17(22(24)19(10-14)23(25)26)13-27-18-7-4-6-15(11-18)21-12-16-5-2-3-8-20(16)28-21/h2-12,24H,13H2,1H3,(H,25,26)
InChIKeyRNJCSFBTCPRKDV-UHFFFAOYSA-N
XLogP5.39
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid?
The IUPAC name of 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid (CID 10044925) is 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid.
What is the SMILES notation for 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid?
The canonical SMILES for 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid is Cc1cc(COc2cccc(-c3cc4ccccc4o3)c2)c(O)c(C(=O)O)c1.
What is the InChIKey of 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid?
The InChIKey is RNJCSFBTCPRKDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O5/c1-14-9-17(22(24)19(10-14)23(25)26)13-27-18-7-4-6-15(11-18)21-12-16-5-2-3-8-20(16)28-21/h2-12,24H,13H2,1H3,(H,25,26).
What are the key properties of 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid?
3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid has a molecular weight of 374.39 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-benzofuran-2-yl)phenoxy]methyl]-2-hydroxy-5-methylbenzoic acid is sourced from PubChem (CID 10044925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).