4-benzoylphthalic acid;bis(carbon dioxide)

C17H10O9 — CID 159894307

IUPAC4-benzoylphthalic acid;bis(carbon dioxide)
SMILESO=C(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1.O=C=O.O=C=O
InChIInChI=1S/C15H10O5.2CO2/c16-13(9-4-2-1-3-5-9)10-6-7-11(14(17)18)12(8-10)15(19)20;2*2-1-3/h1-8H,(H,17,18)(H,19,20);;
InChIKeyNVDMRXXJHDARRU-UHFFFAOYSA-N
MW358.26 g/mol
LogP1.15
Rot. Bonds4

About 4-benzoylphthalic acid;bis(carbon dioxide)

4-benzoylphthalic acid;bis(carbon dioxide) (PubChem CID 159894307) has the molecular formula C17H10O9 and a molecular weight of 358.26 g/mol. Its IUPAC name is 4-benzoylphthalic acid;bis(carbon dioxide).

Molecular Properties

Compound Name4-benzoylphthalic acid;bis(carbon dioxide)
PubChem CID159894307
Molecular FormulaC17H10O9
Molecular Weight358.26 g/mol
Exact Mass358.03
IUPAC Name4-benzoylphthalic acid;bis(carbon dioxide)
SMILESO=C(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1.O=C=O.O=C=O
InChIInChI=1S/C15H10O5.2CO2/c16-13(9-4-2-1-3-5-9)10-6-7-11(14(17)18)12(8-10)15(19)20;2*2-1-3/h1-8H,(H,17,18)(H,19,20);;
InChIKeyNVDMRXXJHDARRU-UHFFFAOYSA-N
XLogP1.15
TPSA159.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.26
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[2-[4-(3,4-dicarboxybenzoyl)phenyl]ethyl]benzoyl]phthalic acid
CID 54555161
4-(2-carboxybenzoyl)benzene-1,3-dicarboxylic acid
CID 143439046
4-(3-tert-butylbenzoyl)phthalic acid
CID 174762962
diphenylmethanone;isocyanic acid
CID 87839825
4-(2-acetylbenzoyl)phthalic acid
CID 71123619
4-(3-carboxy-4-propan-2-ylbenzoyl)phthalic acid
CID 138726087
4-(2-methylbenzoyl)phthalic acid
CID 22362607
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
2-[3-(2-carboxybenzoyl)benzoyl]benzoic acid
CID 153325075
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
diphenylmethanone
CID 3102
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588

Frequently Asked Questions

What is the IUPAC name of 4-benzoylphthalic acid;bis(carbon dioxide)?
The IUPAC name of 4-benzoylphthalic acid;bis(carbon dioxide) (CID 159894307) is 4-benzoylphthalic acid;bis(carbon dioxide).
What is the SMILES notation for 4-benzoylphthalic acid;bis(carbon dioxide)?
The canonical SMILES for 4-benzoylphthalic acid;bis(carbon dioxide) is O=C(c1ccccc1)c1ccc(C(=O)O)c(C(=O)O)c1.O=C=O.O=C=O.
What is the InChIKey of 4-benzoylphthalic acid;bis(carbon dioxide)?
The InChIKey is NVDMRXXJHDARRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10O5.2CO2/c16-13(9-4-2-1-3-5-9)10-6-7-11(14(17)18)12(8-10)15(19)20;2*2-1-3/h1-8H,(H,17,18)(H,19,20);;.
What are the key properties of 4-benzoylphthalic acid;bis(carbon dioxide)?
4-benzoylphthalic acid;bis(carbon dioxide) has a molecular weight of 358.26 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzoylphthalic acid;bis(carbon dioxide) is sourced from PubChem (CID 159894307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).