3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid

C22H14O8 — CID 70550616

IUPAC3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2ccc(C(=O)Oc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C22H14O8/c23-19(24)15-3-1-5-17(11-15)29-21(27)13-7-9-14(10-8-13)22(28)30-18-6-2-4-16(12-18)20(25)26/h1-12H,(H,23,24)(H,25,26)
InChIKeyCSIRTWFRDMUPTL-UHFFFAOYSA-N
MW406.35 g/mol
LogP3.52
Rot. Bonds6

About 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid

3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid (PubChem CID 70550616) has the molecular formula C22H14O8 and a molecular weight of 406.35 g/mol. Its IUPAC name is 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
PubChem CID70550616
Molecular FormulaC22H14O8
Molecular Weight406.35 g/mol
Exact Mass406.07
IUPAC Name3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid
SMILESO=C(O)c1cccc(OC(=O)c2ccc(C(=O)Oc3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C22H14O8/c23-19(24)15-3-1-5-17(11-15)29-21(27)13-7-9-14(10-8-13)22(28)30-18-6-2-4-16(12-18)20(25)26/h1-12H,(H,23,24)(H,25,26)
InChIKeyCSIRTWFRDMUPTL-UHFFFAOYSA-N
XLogP3.52
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.35
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
[3-(3-benzoyloxyphenoxy)carbonyloxyphenyl] benzoate
CID 22982979
3-[4-(4-decoxybenzoyl)oxybenzoyl]oxybenzoic acid
CID 146037895
3-benzoyloxybenzenesulfonic acid
CID 14014369
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
[3-(4-aminobenzoyl)oxyphenyl] 4-aminobenzoate
CID 6612290
bis(3-methoxyphenyl) benzene-1,4-dicarboxylate
CID 91738938
3-(2,2,2-trifluoroethanethioyl)oxybenzoic acid
CID 91880502
3-[3-(3-methylbutoxy)benzoyl]oxybenzoic acid
CID 54855119
(3-carbamoylphenyl) 4-fluorobenzoate
CID 47175809
3-(2,4-dichlorobenzoyl)oxybenzoic acid
CID 54854766
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid?
The IUPAC name of 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid (CID 70550616) is 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid.
What is the SMILES notation for 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid?
The canonical SMILES for 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid is O=C(O)c1cccc(OC(=O)c2ccc(C(=O)Oc3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid?
The InChIKey is CSIRTWFRDMUPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O8/c23-19(24)15-3-1-5-17(11-15)29-21(27)13-7-9-14(10-8-13)22(28)30-18-6-2-4-16(12-18)20(25)26/h1-12H,(H,23,24)(H,25,26).
What are the key properties of 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid?
3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid has a molecular weight of 406.35 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxyphenoxy)carbonylbenzoyl]oxybenzoic acid is sourced from PubChem (CID 70550616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).