4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid

C17H14O7 — CID 57061143

IUPAC4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
SMILESO=C(CCOc1ccc(C(=O)O)cc1)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14O7/c18-15(24-14-7-3-12(4-8-14)17(21)22)9-10-23-13-5-1-11(2-6-13)16(19)20/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKeyWBJQVRYVUCJJGQ-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.46
Rot. Bonds7

About 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid

4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid (PubChem CID 57061143) has the molecular formula C17H14O7 and a molecular weight of 330.29 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
PubChem CID57061143
Molecular FormulaC17H14O7
Molecular Weight330.29 g/mol
Exact Mass330.07
IUPAC Name4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
SMILESO=C(CCOc1ccc(C(=O)O)cc1)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H14O7/c18-15(24-14-7-3-12(4-8-14)17(21)22)9-10-23-13-5-1-11(2-6-13)16(19)20/h1-8H,9-10H2,(H,19,20)(H,21,22)
InChIKeyWBJQVRYVUCJJGQ-UHFFFAOYSA-N
XLogP2.46
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-pentanoyloxybenzoic acid
CID 22756882
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(3-hydrazinyl-3-oxopropoxy)benzoic acid
CID 23136072
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(2-carboxyacetyl)oxybenzoic acid
CID 101129082
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
4-[2-(4-aminophenoxy)ethoxy]benzoic acid
CID 82147710
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid (CID 57061143) is 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid is O=C(CCOc1ccc(C(=O)O)cc1)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid?
The InChIKey is WBJQVRYVUCJJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O7/c18-15(24-14-7-3-12(4-8-14)17(21)22)9-10-23-13-5-1-11(2-6-13)16(19)20/h1-8H,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid?
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid has a molecular weight of 330.29 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid is sourced from PubChem (CID 57061143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).