3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid

C22H12Cl2O8 — CID 139733778

IUPAC3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(-c2cccc(Cl)c2)c(C(=O)O)c(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H12Cl2O8/c23-11-5-1-3-9(7-11)13-15(19(25)26)17(21(29)30)14(10-4-2-6-12(24)8-10)18(22(31)32)16(13)20(27)28/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyDCKPSBWOPSCXJG-UHFFFAOYSA-N
MW475.24 g/mol
LogP5.12
Rot. Bonds6

About 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid

3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid (PubChem CID 139733778) has the molecular formula C22H12Cl2O8 and a molecular weight of 475.24 g/mol. Its IUPAC name is 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid.

Molecular Properties

Compound Name3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid
PubChem CID139733778
Molecular FormulaC22H12Cl2O8
Molecular Weight475.24 g/mol
Exact Mass473.99
IUPAC Name3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid
SMILESO=C(O)c1c(C(=O)O)c(-c2cccc(Cl)c2)c(C(=O)O)c(C(=O)O)c1-c1cccc(Cl)c1
InChIInChI=1S/C22H12Cl2O8/c23-11-5-1-3-9(7-11)13-15(19(25)26)17(21(29)30)14(10-4-2-6-12(24)8-10)18(22(31)32)16(13)20(27)28/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
InChIKeyDCKPSBWOPSCXJG-UHFFFAOYSA-N
XLogP5.12
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.24
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-[3-(3-chlorophenyl)phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
CID 169405860
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CID 82388212
3-(3-chlorophenyl)-5-oxo-1,2-dihydropyrazole-4-carboxylic acid
CID 84700819
3-(3-chlorophenyl)-1,5-dimethylpyrazole-4-carboxylic acid
CID 122619967
3-(3-chlorophenyl)-2-(4-methylsulfonylphenyl)azulene-1-carboxylic acid
CID 22107174
4-(3-chlorophenyl)-1H-pyrrole-2-carboxylic acid
CID 83536330
4-(3-chlorophenyl)-3-hydroxybenzoic acid
CID 53225819
6-(3-chlorophenyl)-1,2-dimethyl-4-oxopyridine-3-carboxylic acid
CID 14075336
5-(3-chlorophenyl)-1-methylimidazole-2-carboxylic acid
CID 84699681
tetrakis(3-chlorobenzoic acid);bis(rhodium)
CID 11967271
5-(3-chlorophenyl)-3-ethyl-1,2-oxazole-4-carboxylic acid
CID 20848771
bis(4-chlorophenyl)methanone;1-chloro-3-(3-chlorophenyl)benzene
CID 70610303

Frequently Asked Questions

What is the IUPAC name of 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid?
The IUPAC name of 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid (CID 139733778) is 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid.
What is the SMILES notation for 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid?
The canonical SMILES for 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid is O=C(O)c1c(C(=O)O)c(-c2cccc(Cl)c2)c(C(=O)O)c(C(=O)O)c1-c1cccc(Cl)c1.
What is the InChIKey of 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid?
The InChIKey is DCKPSBWOPSCXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12Cl2O8/c23-11-5-1-3-9(7-11)13-15(19(25)26)17(21(29)30)14(10-4-2-6-12(24)8-10)18(22(31)32)16(13)20(27)28/h1-8H,(H,25,26)(H,27,28)(H,29,30)(H,31,32).
What are the key properties of 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid?
3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid has a molecular weight of 475.24 g/mol, XLogP of 5.12, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(3-chlorophenyl)benzene-1,2,4,5-tetracarboxylic acid is sourced from PubChem (CID 139733778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).