3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid

C15H13ClO4 — CID 893460

IUPAC3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(CO)cc2Cl)c1
InChIInChI=1S/C15H13ClO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19)
InChIKeyCJSMGQLUSXOBBD-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.11
Rot. Bonds5

About 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid

3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid (PubChem CID 893460) has the molecular formula C15H13ClO4 and a molecular weight of 292.72 g/mol. Its IUPAC name is 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid
PubChem CID893460
Molecular FormulaC15H13ClO4
Molecular Weight292.72 g/mol
Exact Mass292.05
IUPAC Name3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid
SMILESO=C(O)c1cccc(COc2ccc(CO)cc2Cl)c1
InChIInChI=1S/C15H13ClO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19)
InChIKeyCJSMGQLUSXOBBD-UHFFFAOYSA-N
XLogP3.11
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid?
The IUPAC name of 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid (CID 893460) is 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid.
What is the SMILES notation for 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid?
The canonical SMILES for 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid is O=C(O)c1cccc(COc2ccc(CO)cc2Cl)c1.
What is the InChIKey of 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid?
The InChIKey is CJSMGQLUSXOBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4/c16-13-7-10(8-17)4-5-14(13)20-9-11-2-1-3-12(6-11)15(18)19/h1-7,17H,8-9H2,(H,18,19).
What are the key properties of 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid?
3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid has a molecular weight of 292.72 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]benzoic acid is sourced from PubChem (CID 893460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).