2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride

C40H34Cl2O10 — CID 158534697

IUPAC2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride
SMILESO=C(Cl)C(CCC(C(=O)Cl)C(=O)c1ccccc1)C(=O)c1ccccc1.O=C(O)C(CCC(C(=O)O)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H16Cl2O4.C20H18O6/c21-19(25)15(17(23)13-7-3-1-4-8-13)11-12-16(20(22)26)18(24)14-9-5-2-6-10-14;21-17(13-7-3-1-4-8-13)15(19(23)24)11-12-16(20(25)26)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2;1-10,15-16H,11-12H2,(H,23,24)(H,25,26)
InChIKeyHNUKDLMXEOEHLN-UHFFFAOYSA-N
MW745.61 g/mol
LogP7.23
Rot. Bonds18

About 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride

2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride (PubChem CID 158534697) has the molecular formula C40H34Cl2O10 and a molecular weight of 745.61 g/mol. Its IUPAC name is 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride.

Molecular Properties

Compound Name2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride
PubChem CID158534697
Molecular FormulaC40H34Cl2O10
Molecular Weight745.61 g/mol
Exact Mass744.15
IUPAC Name2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride
SMILESO=C(Cl)C(CCC(C(=O)Cl)C(=O)c1ccccc1)C(=O)c1ccccc1.O=C(O)C(CCC(C(=O)O)C(=O)c1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C20H16Cl2O4.C20H18O6/c21-19(25)15(17(23)13-7-3-1-4-8-13)11-12-16(20(22)26)18(24)14-9-5-2-6-10-14;21-17(13-7-3-1-4-8-13)15(19(23)24)11-12-16(20(25)26)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2;1-10,15-16H,11-12H2,(H,23,24)(H,25,26)
InChIKeyHNUKDLMXEOEHLN-UHFFFAOYSA-N
XLogP7.23
TPSA177.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.61
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 54512178
2-ethyl-1,3-diphenylpropane-1,3-dione
CID 10514968
4-benzoyl-5-oxo-5-phenylpentanenitrile
CID 25205019
CID 150550422
CID 150550422
2,5-dibromo-1,6-diphenylhexane-1,6-dione
CID 2762432
2-[(4-chlorophenyl)methyl]-1,3-diphenylpropane-1,3-dione
CID 102401186
2,4-dichloro-1-phenylbutan-1-one
CID 19063902
2,3-dibenzoyl-1,4-diphenylbutane-1,4-dione
CID 4277936
2-(4-chlorobenzoyl)hexanoic acid
CID 67831538
(2R)-2-chloro-2-fluoro-1-phenylethanone
CID 93494146

Frequently Asked Questions

What is the IUPAC name of 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride?
The IUPAC name of 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride (CID 158534697) is 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride.
What is the SMILES notation for 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride?
The canonical SMILES for 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride is O=C(Cl)C(CCC(C(=O)Cl)C(=O)c1ccccc1)C(=O)c1ccccc1.O=C(O)C(CCC(C(=O)O)C(=O)c1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride?
The InChIKey is HNUKDLMXEOEHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O4.C20H18O6/c21-19(25)15(17(23)13-7-3-1-4-8-13)11-12-16(20(22)26)18(24)14-9-5-2-6-10-14;21-17(13-7-3-1-4-8-13)15(19(23)24)11-12-16(20(25)26)18(22)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2;1-10,15-16H,11-12H2,(H,23,24)(H,25,26).
What are the key properties of 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride?
2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride has a molecular weight of 745.61 g/mol, XLogP of 7.23, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibenzoylhexanedioic acid;2,5-dibenzoylhexanedioyl dichloride is sourced from PubChem (CID 158534697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).