4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid

C16H13ClO4 — CID 129451000

IUPAC4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H13ClO4/c1-9-7-11(15(18)19)8-10(2)14(9)21-16(20)12-5-3-4-6-13(12)17/h3-8H,1-2H3,(H,18,19)
InChIKeyFPXGQOQNSCIDQY-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.87
Rot. Bonds3

About 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid

4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid (PubChem CID 129451000) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
PubChem CID129451000
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
SMILESCc1cc(C(=O)O)cc(C)c1OC(=O)c1ccccc1Cl
InChIInChI=1S/C16H13ClO4/c1-9-7-11(15(18)19)8-10(2)14(9)21-16(20)12-5-3-4-6-13(12)17/h3-8H,1-2H3,(H,18,19)
InChIKeyFPXGQOQNSCIDQY-UHFFFAOYSA-N
XLogP3.87
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-carbonochloridoyl-2,6-dimethylphenyl) 2-chlorobenzoate
CID 129451503
(2,3,4,5,6-pentafluorophenyl) 2-chlorobenzoate
CID 71348420
4-chloro-8-methylnaphthalene-2,6-dicarboxylic acid
CID 139948377
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
[2,6-dimethoxy-4-(piperidine-1-carbothioyl)phenyl] 2-chlorobenzoate
CID 1127197
(E)-3-[4-(2-bromobenzoyl)oxy-3,5-dimethylphenyl]prop-2-enoic acid
CID 129451508
2-chlorobenzenecarboperoxoic acid;hydrogen peroxide
CID 157104881
[4-(2-chlorobenzoyl)-3,5-dimethylphenyl]-(2-chlorophenyl)methanone
CID 25138990
5-(2-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551972
2-hydroxybenzoic acid;4-hydroxy-3,5-dimethylbenzoic acid
CID 67904664

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid?
The IUPAC name of 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid (CID 129451000) is 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid is Cc1cc(C(=O)O)cc(C)c1OC(=O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid?
The InChIKey is FPXGQOQNSCIDQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c1-9-7-11(15(18)19)8-10(2)14(9)21-16(20)12-5-3-4-6-13(12)17/h3-8H,1-2H3,(H,18,19).
What are the key properties of 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid?
4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid is sourced from PubChem (CID 129451000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).