4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid

C17H10Cl2O7 — CID 175425724

IUPAC4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)OC(=O)c1cc(Cl)c(C(=O)O)cc1Cl
InChIInChI=1S/C17H10Cl2O7/c1-7-4-8(14(20)21)2-3-9(7)16(24)26-17(25)11-6-12(18)10(15(22)23)5-13(11)19/h2-6H,1H3,(H,20,21)(H,22,23)
InChIKeyDRMOLEBDQQIGTJ-UHFFFAOYSA-N
MW397.17 g/mol
LogP3.70
Rot. Bonds4

About 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid

4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid (PubChem CID 175425724) has the molecular formula C17H10Cl2O7 and a molecular weight of 397.17 g/mol. Its IUPAC name is 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid.

Molecular Properties

Compound Name4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid
PubChem CID175425724
Molecular FormulaC17H10Cl2O7
Molecular Weight397.17 g/mol
Exact Mass395.98
IUPAC Name4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid
SMILESCc1cc(C(=O)O)ccc1C(=O)OC(=O)c1cc(Cl)c(C(=O)O)cc1Cl
InChIInChI=1S/C17H10Cl2O7/c1-7-4-8(14(20)21)2-3-9(7)16(24)26-17(25)11-6-12(18)10(15(22)23)5-13(11)19/h2-6H,1H3,(H,20,21)(H,22,23)
InChIKeyDRMOLEBDQQIGTJ-UHFFFAOYSA-N
XLogP3.70
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.17
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 89444800
2-[2,3,4,5-tetrachloro-6-(2,5-dicarboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylterephthalic acid
CID 88643207
1-chloropentane;4-(2,4-dicarboxybenzoyl)oxycarbonylbenzene-1,3-dicarboxylic acid
CID 90281183
4-bromooxycarbonyl-2-chlorobenzoic acid
CID 174368712
2,4-dichloro-5-methylbenzoic acid;ethane
CID 145266813
methyl 4-carbonochloridoyl-2-methylbenzoate
CID 141487555
8-(8-carboxy-4,5-dichloronaphthalene-1-carbonyl)oxycarbonyl-4,5-dichloronaphthalene-1-carboxylic acid
CID 88778420
4-chlorobenzoic acid;4-chloro-2-methylbenzoic acid;iodomethane
CID 160911863
4-chloro-2-methylbenzoic acid;ethane
CID 145482472
3-[4-(3-carboxybenzoyl)oxycarbonylbenzoyl]oxycarbonylbenzoic acid
CID 57217599
ditert-butyl 2-methylbenzene-1,4-dicarboxylate
CID 175662987
4-(2-chlorobenzoyl)oxy-3,5-dimethylbenzoic acid
CID 129451000

Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid?
The IUPAC name of 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid (CID 175425724) is 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid.
What is the SMILES notation for 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid?
The canonical SMILES for 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid is Cc1cc(C(=O)O)ccc1C(=O)OC(=O)c1cc(Cl)c(C(=O)O)cc1Cl.
What is the InChIKey of 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid?
The InChIKey is DRMOLEBDQQIGTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl2O7/c1-7-4-8(14(20)21)2-3-9(7)16(24)26-17(25)11-6-12(18)10(15(22)23)5-13(11)19/h2-6H,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid?
4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid has a molecular weight of 397.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxy-2-methylbenzoyl)oxycarbonyl-2,5-dichlorobenzoic acid is sourced from PubChem (CID 175425724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).