4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid

C21H13ClO4 — CID 10428890

IUPAC4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C21H13ClO4/c22-18-11-9-16(10-12-18)20(24)14-3-1-13(2-4-14)19(23)15-5-7-17(8-6-15)21(25)26/h1-12H,(H,25,26)
InChIKeyZLPFUMQMXQDBIX-UHFFFAOYSA-N
MW364.78 g/mol
LogP4.50
Rot. Bonds5

About 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid

4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid (PubChem CID 10428890) has the molecular formula C21H13ClO4 and a molecular weight of 364.78 g/mol. Its IUPAC name is 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid
PubChem CID10428890
Molecular FormulaC21H13ClO4
Molecular Weight364.78 g/mol
Exact Mass364.05
IUPAC Name4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C21H13ClO4/c22-18-11-9-16(10-12-18)20(24)14-3-1-13(2-4-14)19(23)15-5-7-17(8-6-15)21(25)26/h1-12H,(H,25,26)
InChIKeyZLPFUMQMXQDBIX-UHFFFAOYSA-N
XLogP4.50
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid?
The IUPAC name of 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid (CID 10428890) is 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid.
What is the SMILES notation for 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid?
The canonical SMILES for 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid?
The InChIKey is ZLPFUMQMXQDBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClO4/c22-18-11-9-16(10-12-18)20(24)14-3-1-13(2-4-14)19(23)15-5-7-17(8-6-15)21(25)26/h1-12H,(H,25,26).
What are the key properties of 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid?
4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid has a molecular weight of 364.78 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorobenzoyl)benzoyl]benzoic acid is sourced from PubChem (CID 10428890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).