4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid

C23H16O8 — CID 130452470

IUPAC4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C23H16O8/c1-29-21(26)15-8-12-19(13-9-15)31-23(28)17-4-2-16(3-5-17)22(27)30-18-10-6-14(7-11-18)20(24)25/h2-13H,1H3,(H,24,25)
InChIKeyIBZJHCXUJYKXOF-UHFFFAOYSA-N
MW420.37 g/mol
LogP3.61
Rot. Bonds6

About 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid

4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid (PubChem CID 130452470) has the molecular formula C23H16O8 and a molecular weight of 420.37 g/mol. Its IUPAC name is 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
PubChem CID130452470
Molecular FormulaC23H16O8
Molecular Weight420.37 g/mol
Exact Mass420.08
IUPAC Name4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C23H16O8/c1-29-21(26)15-8-12-19(13-9-15)31-23(28)17-4-2-16(3-5-17)22(27)30-18-10-6-14(7-11-18)20(24)25/h2-13H,1H3,(H,24,25)
InChIKeyIBZJHCXUJYKXOF-UHFFFAOYSA-N
XLogP3.61
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl benzene-1,4-dicarboxylate;methanol;terephthalic acid
CID 159205173
CID 67391169
CID 67391169
(4-methoxycarbonylphenyl) 4-phenoxybenzoate
CID 2677999
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
bis(4-methoxycarbonylphenyl) oxalate
CID 70400946
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
4-(4-fluorobenzoyl)oxybenzoic acid
CID 54854967
4-[4-(4-aminophenoxy)carbonylbenzoyl]oxybenzoic acid
CID 163886316
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
1-O-methyl 4-O-[4-(4-propan-2-yloxycarbonylbenzoyl)oxyphenyl] benzene-1,4-dicarboxylate
CID 142623829
4-(4-propan-2-yloxybenzoyl)oxybenzoic acid
CID 54854478

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid?
The IUPAC name of 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid (CID 130452470) is 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid.
What is the SMILES notation for 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid?
The canonical SMILES for 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid is COC(=O)c1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid?
The InChIKey is IBZJHCXUJYKXOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16O8/c1-29-21(26)15-8-12-19(13-9-15)31-23(28)17-4-2-16(3-5-17)22(27)30-18-10-6-14(7-11-18)20(24)25/h2-13H,1H3,(H,24,25).
What are the key properties of 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid?
4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid has a molecular weight of 420.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-methoxycarbonylphenoxy)carbonylbenzoyl]oxybenzoic acid is sourced from PubChem (CID 130452470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).