2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid

C22H10Cl4O8 — CID 176845676

IUPAC2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
SMILESO=C(Oc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C22H10Cl4O8/c23-11-5-13(19(27)28)17(15(25)7-11)33-21(31)9-2-1-3-10(4-9)22(32)34-18-14(20(29)30)6-12(24)8-16(18)26/h1-8H,(H,27,28)(H,29,30)
InChIKeySJCXMHJRNDDNJY-UHFFFAOYSA-N
MW544.13 g/mol
LogP6.14
Rot. Bonds6

About 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid

2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid (PubChem CID 176845676) has the molecular formula C22H10Cl4O8 and a molecular weight of 544.13 g/mol. Its IUPAC name is 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid.

Molecular Properties

Compound Name2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
PubChem CID176845676
Molecular FormulaC22H10Cl4O8
Molecular Weight544.13 g/mol
Exact Mass541.91
IUPAC Name2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid
SMILESO=C(Oc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)cc2C(=O)O)c1
InChIInChI=1S/C22H10Cl4O8/c23-11-5-13(19(27)28)17(15(25)7-11)33-21(31)9-2-1-3-10(4-9)22(32)34-18-14(20(29)30)6-12(24)8-16(18)26/h1-8H,(H,27,28)(H,29,30)
InChIKeySJCXMHJRNDDNJY-UHFFFAOYSA-N
XLogP6.14
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.13
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
bis(2,4,6-trichlorophenyl) benzene-1,2-dicarboxylate
CID 54423741
1-O-heptyl 3-O-(2,4,6-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91738452
3-(3-chlorobenzoyl)oxynaphthalene-2-carboxylic acid
CID 2818675
(2,4,6-trichlorophenyl) 2-hydroxybenzoate
CID 23297410
(2,4-dichlorophenyl) 3-chlorobenzoate
CID 23011226
(2,4-dichloronaphthalen-1-yl) 3-methylbenzoate
CID 91710398
3,5-dichloro-2-(2-methoxyethoxy)benzoic acid
CID 43516035
1-O-(2-methylpropyl) 3-O-(2,3,5-trichlorophenyl) benzene-1,3-dicarboxylate
CID 91733619
(E)-3-[3,5-dichloro-2-(3,4-dichlorobenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 170873268
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-dichlorobenzoic acid
CID 66418533
[8,9-bis[(3-chlorobenzoyl)oxy]anthracen-1-yl] 3-chlorobenzoate
CID 21455213

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid?
The IUPAC name of 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid (CID 176845676) is 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid.
What is the SMILES notation for 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid?
The canonical SMILES for 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid is O=C(Oc1c(Cl)cc(Cl)cc1C(=O)O)c1cccc(C(=O)Oc2c(Cl)cc(Cl)cc2C(=O)O)c1.
What is the InChIKey of 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid?
The InChIKey is SJCXMHJRNDDNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl4O8/c23-11-5-13(19(27)28)17(15(25)7-11)33-21(31)9-2-1-3-10(4-9)22(32)34-18-14(20(29)30)6-12(24)8-16(18)26/h1-8H,(H,27,28)(H,29,30).
What are the key properties of 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid?
2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid has a molecular weight of 544.13 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-carboxy-4,6-dichlorophenoxy)carbonylbenzoyl]oxy-3,5-dichlorobenzoic acid is sourced from PubChem (CID 176845676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).