4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid

C17H16O8 — CID 71341364

IUPAC4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCCCOc2ccc(C(=O)O)c(O)c2)cc1O
InChIInChI=1S/C17H16O8/c18-14-8-10(2-4-12(14)16(20)21)24-6-1-7-25-11-3-5-13(17(22)23)15(19)9-11/h2-5,8-9,18-19H,1,6-7H2,(H,20,21)(H,22,23)
InChIKeySBSMPFSMMUYBJE-UHFFFAOYSA-N
MW348.31 g/mol
LogP2.34
Rot. Bonds8

About 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid

4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid (PubChem CID 71341364) has the molecular formula C17H16O8 and a molecular weight of 348.31 g/mol. Its IUPAC name is 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
PubChem CID71341364
Molecular FormulaC17H16O8
Molecular Weight348.31 g/mol
Exact Mass348.08
IUPAC Name4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCCCOc2ccc(C(=O)O)c(O)c2)cc1O
InChIInChI=1S/C17H16O8/c18-14-8-10(2-4-12(14)16(20)21)24-6-1-7-25-11-3-5-13(17(22)23)15(19)9-11/h2-5,8-9,18-19H,1,6-7H2,(H,20,21)(H,22,23)
InChIKeySBSMPFSMMUYBJE-UHFFFAOYSA-N
XLogP2.34
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.31
LogP ≤ 52.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
2-hydroxy-4-(3-nitrooxypropoxy)benzoic acid
CID 59448732
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-[2-(4-chlorophenoxy)ethoxy]-2-hydroxybenzoic acid
CID 19857045
2-hydroxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzoic acid
CID 19857055
4-[3-(benzenesulfonyl)propoxy]-2-hydroxybenzoic acid
CID 23374955
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
4-[18-(benzenesulfonyl)octadecoxy]-2-hydroxybenzoic acid
CID 19105975
2-hydroxy-4-[2-(4-hydroxy-2-methylphenoxy)ethoxy]benzoic acid
CID 67375658
2-hydroxy-4-[4-(4-methylphenyl)sulfonylbutoxy]benzoic acid
CID 19105976

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid (CID 71341364) is 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid is O=C(O)c1ccc(OCCCOc2ccc(C(=O)O)c(O)c2)cc1O.
What is the InChIKey of 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid?
The InChIKey is SBSMPFSMMUYBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O8/c18-14-8-10(2-4-12(14)16(20)21)24-6-1-7-25-11-3-5-13(17(22)23)15(19)9-11/h2-5,8-9,18-19H,1,6-7H2,(H,20,21)(H,22,23).
What are the key properties of 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid?
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid has a molecular weight of 348.31 g/mol, XLogP of 2.34, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 71341364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).