4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid

C21H12Cl2O4 — CID 10069491

IUPAC4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C21H12Cl2O4/c22-16-9-10-17(18(23)11-16)20(25)14-3-1-12(2-4-14)19(24)13-5-7-15(8-6-13)21(26)27/h1-11H,(H,26,27)
InChIKeyHGAPUOSEMOWPNU-UHFFFAOYSA-N
MW399.23 g/mol
LogP5.15
Rot. Bonds5

About 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid

4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid (PubChem CID 10069491) has the molecular formula C21H12Cl2O4 and a molecular weight of 399.23 g/mol. Its IUPAC name is 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid
PubChem CID10069491
Molecular FormulaC21H12Cl2O4
Molecular Weight399.23 g/mol
Exact Mass398.01
IUPAC Name4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3Cl)cc2)cc1
InChIInChI=1S/C21H12Cl2O4/c22-16-9-10-17(18(23)11-16)20(25)14-3-1-12(2-4-14)19(24)13-5-7-15(8-6-13)21(26)27/h1-11H,(H,26,27)
InChIKeyHGAPUOSEMOWPNU-UHFFFAOYSA-N
XLogP5.15
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.23
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid?
The IUPAC name of 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid (CID 10069491) is 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid.
What is the SMILES notation for 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid?
The canonical SMILES for 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid is O=C(O)c1ccc(C(=O)c2ccc(C(=O)c3ccc(Cl)cc3Cl)cc2)cc1.
What is the InChIKey of 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid?
The InChIKey is HGAPUOSEMOWPNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2O4/c22-16-9-10-17(18(23)11-16)20(25)14-3-1-12(2-4-14)19(24)13-5-7-15(8-6-13)21(26)27/h1-11H,(H,26,27).
What are the key properties of 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid?
4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid has a molecular weight of 399.23 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,4-dichlorobenzoyl)benzoyl]benzoic acid is sourced from PubChem (CID 10069491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).