4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid

C15H9ClO5 — CID 587323

IUPAC4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H9ClO5/c16-10-4-1-8(2-5-10)13(17)11-6-3-9(14(18)19)7-12(11)15(20)21/h1-7H,(H,18,19)(H,20,21)
InChIKeyBBOIOCCALPGOGO-UHFFFAOYSA-N
MW304.69 g/mol
LogP2.97
Rot. Bonds4

About 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid

4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid (PubChem CID 587323) has the molecular formula C15H9ClO5 and a molecular weight of 304.69 g/mol. Its IUPAC name is 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
PubChem CID587323
Molecular FormulaC15H9ClO5
Molecular Weight304.69 g/mol
Exact Mass304.01
IUPAC Name4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1ccc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1
InChIInChI=1S/C15H9ClO5/c16-10-4-1-8(2-5-10)13(17)11-6-3-9(14(18)19)7-12(11)15(20)21/h1-7H,(H,18,19)(H,20,21)
InChIKeyBBOIOCCALPGOGO-UHFFFAOYSA-N
XLogP2.97
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.69
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-chloro(13C)benzoic acid
CID 66995527
2-bromoterephthalic acid;4-chlorophthalic acid
CID 70572370
(3-benzoyl-4-chlorophenyl)-(4-chlorophenyl)methanone
CID 18951954
benzene-1,2,4-tricarboxylic acid;bis(ethane-1,2-diol)
CID 19102454
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
CID 166709208
4-chlorobenzoic acid;molecular hydrogen
CID 175545154
cesium;4-chlorobenzoic acid;fluoride
CID 175696882
4-chloro-3-(4-chlorobenzoyl)benzoyl bromide
CID 87246560
4-carbonochloridoylphthalic acid
CID 15105982

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid (CID 587323) is 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid is O=C(O)c1ccc(C(=O)c2ccc(Cl)cc2)c(C(=O)O)c1.
What is the InChIKey of 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid?
The InChIKey is BBOIOCCALPGOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClO5/c16-10-4-1-8(2-5-10)13(17)11-6-3-9(14(18)19)7-12(11)15(20)21/h1-7H,(H,18,19)(H,20,21).
What are the key properties of 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid?
4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid has a molecular weight of 304.69 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorobenzoyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 587323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).