4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid

C22H14O6 — CID 22561490

IUPAC4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(C(=O)c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C22H14O6/c23-19(13-4-8-15(9-5-13)21(25)26)17-2-1-3-18(12-17)20(24)14-6-10-16(11-7-14)22(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKeyADWVJWLBIORHFO-UHFFFAOYSA-N
MW374.35 g/mol
LogP3.55
Rot. Bonds6

About 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid

4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid (PubChem CID 22561490) has the molecular formula C22H14O6 and a molecular weight of 374.35 g/mol. Its IUPAC name is 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
PubChem CID22561490
Molecular FormulaC22H14O6
Molecular Weight374.35 g/mol
Exact Mass374.08
IUPAC Name4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2cccc(C(=O)c3ccc(C(=O)O)cc3)c2)cc1
InChIInChI=1S/C22H14O6/c23-19(13-4-8-15(9-5-13)21(25)26)17-2-1-3-18(12-17)20(24)14-6-10-16(11-7-14)22(27)28/h1-12H,(H,25,26)(H,27,28)
InChIKeyADWVJWLBIORHFO-UHFFFAOYSA-N
XLogP3.55
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.35
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-carboxybenzoyl)benzoic acid
CID 754396
tris(benzene-1,3-dicarboxylic acid);terephthalic acid
CID 173416793
(3-benzoylphenyl)-phenylmethanone;ethane
CID 145125865
[3-(4-phenylbenzoyl)phenyl]-(4-phenylphenyl)methanone
CID 19009361
3-(pyridine-4-carbonyl)benzoic acid
CID 82115219
4-(3-nitrobenzoyl)benzoic acid
CID 803392
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
CID 175726263
CID 175726263
dipotassium;4-(4-carboxybenzoyl)benzoic acid;hydride
CID 175423080

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid?
The IUPAC name of 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid (CID 22561490) is 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid?
The canonical SMILES for 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2cccc(C(=O)c3ccc(C(=O)O)cc3)c2)cc1.
What is the InChIKey of 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid?
The InChIKey is ADWVJWLBIORHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14O6/c23-19(13-4-8-15(9-5-13)21(25)26)17-2-1-3-18(12-17)20(24)14-6-10-16(11-7-14)22(27)28/h1-12H,(H,25,26)(H,27,28).
What are the key properties of 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid?
4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid has a molecular weight of 374.35 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxybenzoyl)benzoyl]benzoic acid is sourced from PubChem (CID 22561490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).