2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid

C18H12Cl2O6 — CID 359859

IUPAC2,5-bis(4-chlorophenyl)-3,4-dioxohexanedioic acid
SMILESC1=CC(=CC=C1C(C(=O)C(=O)C(C2=CC=C(C=C2)Cl)C(=O)O)C(=O)O)Cl
InChIInChI=1S/C18H12Cl2O6/c19-11-5-1-9(2-6-11)13(17(23)24)15(21)16(22)14(18(25)26)10-3-7-12(20)8-4-10/h1-8,13-14H,(H,23,24)(H,25,26)
InChIKeyZXNIDWWQGOKFMH-UHFFFAOYSA-N
MW395.20 g/mol
LogP3.60
Rot. Bonds7

About 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid

2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid (PubChem CID 359859) has the molecular formula C18H12Cl2O6 and a molecular weight of 395.20 g/mol. Its IUPAC name is 2,5-bis(4-chlorophenyl)-3,4-dioxohexanedioic acid.

Molecular Properties

Compound Name2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid
PubChem CID359859
Molecular FormulaC18H12Cl2O6
Molecular Weight395.20 g/mol
Exact Mass394.00
IUPAC Name2,5-bis(4-chlorophenyl)-3,4-dioxohexanedioic acid
SMILESC1=CC(=CC=C1C(C(=O)C(=O)C(C2=CC=C(C=C2)Cl)C(=O)O)C(=O)O)Cl
InChIInChI=1S/C18H12Cl2O6/c19-11-5-1-9(2-6-11)13(17(23)24)15(21)16(22)14(18(25)26)10-3-7-12(20)8-4-10/h1-8,13-14H,(H,23,24)(H,25,26)
InChIKeyZXNIDWWQGOKFMH-UHFFFAOYSA-N
XLogP3.60
TPSA109.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity512

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.20
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzeneacetic acid, 4-chloro-alpha-(1-methylethyl)-
CID 16197
Bis(4-chlorophenyl)acetic acid
CID 6730
1-(4-Chlorophenyl)cyclohexanecarboxylic acid
CID 100873
DL-2-(4-chlorophenyl)propanoic acid
CID 102525
2-[3-(4-Chlorophenyl)-3-oxo-1-phenylpropyl]malonic acid
CID 66759828
4-[3-(4-Chloro-benzyl)-phenyl]-2,4-dioxo-butyric acid
CID 483757
2-(4-Chlorophenyl)-4-(3,4-dichlorophenyl)-4-oxobutanoic acid
CID 3696341
4-(4-Chlorophenyl)-2-(4-ethylphenyl)-4-oxobutanoic acid
CID 3726487
4-(4-Chlorophenyl)-2-(4-isopropylphenyl)-4-oxobutanoic acid
CID 3752958
7-(4-Chlorophenyl)-7-(3,5,6-trimethyl-1,4-benzoquinon-2-yl)heptanoic acid
CID 15616467
2-(4-Chlorophenyl)butanoic acid
CID 34658
o,p'-Dichlorodiphenylacetic acid
CID 36678

Frequently Asked Questions

What is the IUPAC name of 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid?
The IUPAC name of 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid (CID 359859) is 2,5-bis(4-chlorophenyl)-3,4-dioxohexanedioic acid.
What is the SMILES notation for 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid?
The canonical SMILES for 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid is C1=CC(=CC=C1C(C(=O)C(=O)C(C2=CC=C(C=C2)Cl)C(=O)O)C(=O)O)Cl.
What is the InChIKey of 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid?
The InChIKey is ZXNIDWWQGOKFMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O6/c19-11-5-1-9(2-6-11)13(17(23)24)15(21)16(22)14(18(25)26)10-3-7-12(20)8-4-10/h1-8,13-14H,(H,23,24)(H,25,26).
What are the key properties of 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid?
2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid has a molecular weight of 395.20 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-Bis(4-chlorophenyl)-3,4-dioxohexanedioic acid is sourced from PubChem (CID 359859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).