trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate

C19H16O7 — CID 139914532

IUPACtrimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
SMILESCOC(=O)c1ccc(C(=O)c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C19H16O7/c1-24-17(21)13-10-9-12(16(20)11-7-5-4-6-8-11)14(18(22)25-2)15(13)19(23)26-3/h4-10H,1-3H3
InChIKeyYEVJVWLDBHIRGT-UHFFFAOYSA-N
MW356.33 g/mol
LogP2.28
Rot. Bonds5

About trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate

trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate (PubChem CID 139914532) has the molecular formula C19H16O7 and a molecular weight of 356.33 g/mol. Its IUPAC name is trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
PubChem CID139914532
Molecular FormulaC19H16O7
Molecular Weight356.33 g/mol
Exact Mass356.09
IUPAC Nametrimethyl 4-benzoylbenzene-1,2,3-tricarboxylate
SMILESCOC(=O)c1ccc(C(=O)c2ccccc2)c(C(=O)OC)c1C(=O)OC
InChIInChI=1S/C19H16O7/c1-24-17(21)13-10-9-12(16(20)11-7-5-4-6-8-11)14(18(22)25-2)15(13)19(23)26-3/h4-10H,1-3H3
InChIKeyYEVJVWLDBHIRGT-UHFFFAOYSA-N
XLogP2.28
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl 4-benzoyl-3-hydroxybenzoate
CID 132545644
ethane;methoxymethane;methyl benzoate
CID 90999424
methyl 2-benzoyl-3-nitrobenzoate
CID 13401215
(2-benzoyl-3,4-dimethoxyphenyl)-phenylmethanone
CID 175021550
CID 157228504
CID 157228504
methyl benzoate;hydrate
CID 141218240
(4-benzoylphenyl)-phenylmethanone;ethane;methoxymethane
CID 91498275
ethane;(2-hydroxyphenyl)-phenylmethanone;methoxymethane
CID 91515590
dimethyl 3-(N-methoxy-C-phenylcarbonimidoyl)benzene-1,2-dicarboxylate
CID 162031270
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
diphenylmethanone;ethane
CID 158014879
dimethyl 3-methylbenzene-1,2-dicarboxylate;ethane
CID 144706370

Frequently Asked Questions

What is the IUPAC name of trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate (CID 139914532) is trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate is COC(=O)c1ccc(C(=O)c2ccccc2)c(C(=O)OC)c1C(=O)OC.
What is the InChIKey of trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate?
The InChIKey is YEVJVWLDBHIRGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O7/c1-24-17(21)13-10-9-12(16(20)11-7-5-4-6-8-11)14(18(22)25-2)15(13)19(23)26-3/h4-10H,1-3H3.
What are the key properties of trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate?
trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate has a molecular weight of 356.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl 4-benzoylbenzene-1,2,3-tricarboxylate is sourced from PubChem (CID 139914532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).