3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid

C24H14O10 — CID 57217599

IUPAC3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
SMILESO=C(O)c1cccc(C(=O)OC(=O)c2ccc(C(=O)OC(=O)c3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C24H14O10/c25-19(26)15-3-1-5-17(11-15)23(31)33-21(29)13-7-9-14(10-8-13)22(30)34-24(32)18-6-2-4-16(12-18)20(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKeyOIPDPGOYCXQZDW-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.08
Rot. Bonds6

About 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid

3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid (PubChem CID 57217599) has the molecular formula C24H14O10 and a molecular weight of 462.37 g/mol. Its IUPAC name is 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
PubChem CID57217599
Molecular FormulaC24H14O10
Molecular Weight462.37 g/mol
Exact Mass462.06
IUPAC Name3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
SMILESO=C(O)c1cccc(C(=O)OC(=O)c2ccc(C(=O)OC(=O)c3cccc(C(=O)O)c3)cc2)c1
InChIInChI=1S/C24H14O10/c25-19(26)15-3-1-5-17(11-15)23(31)33-21(29)13-7-9-14(10-8-13)22(30)34-24(32)18-6-2-4-16(12-18)20(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKeyOIPDPGOYCXQZDW-UHFFFAOYSA-N
XLogP3.08
TPSA161.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-(4-carboxybenzoyl)oxycarbonylbenzoic acid
CID 174415332
benzene-1,3-dicarboxylic acid;3-(3-carboxybenzoyl)oxycarbonylbenzoic acid
CID 87877872
3-(3-carboxybenzoyl)oxycarbonyloxycarbonylbenzoic acid
CID 88652156
4-(3-methoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 175290504
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
3-[2-(4-carboxybenzoyl)oxyethoxycarbonyl]benzoic acid
CID 67316168
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 175726263
CID 175726263
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
benzoyl 3-tert-butylbenzoate
CID 174291385

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid?
The IUPAC name of 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid (CID 57217599) is 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid.
What is the SMILES notation for 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid?
The canonical SMILES for 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid is O=C(O)c1cccc(C(=O)OC(=O)c2ccc(C(=O)OC(=O)c3cccc(C(=O)O)c3)cc2)c1.
What is the InChIKey of 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid?
The InChIKey is OIPDPGOYCXQZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14O10/c25-19(26)15-3-1-5-17(11-15)23(31)33-21(29)13-7-9-14(10-8-13)22(30)34-24(32)18-6-2-4-16(12-18)20(27)28/h1-12H,(H,25,26)(H,27,28).
What are the key properties of 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid?
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid has a molecular weight of 462.37 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid is sourced from PubChem (CID 57217599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).