dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate

C27H21NO5 — CID 634902

IUPACdimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)c(=O)n(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H21NO5/c1-32-26(30)23-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)25(29)28(24(23)27(31)33-2)20-16-10-5-11-17-20/h3-17H,1-2H3
InChIKeyKKSVXHQHYXEXFQ-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.74
Rot. Bonds5

About dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate

dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate (PubChem CID 634902) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate
PubChem CID634902
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Namedimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2ccccc2)c(-c2ccccc2)c(=O)n(-c2ccccc2)c1C(=O)OC
InChIInChI=1S/C27H21NO5/c1-32-26(30)23-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)25(29)28(24(23)27(31)33-2)20-16-10-5-11-17-20/h3-17H,1-2H3
InChIKeyKKSVXHQHYXEXFQ-UHFFFAOYSA-N
XLogP4.74
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-phenylethyl)-1-(N-propanoylanilino)cyclohexane-1-carboxylate
CID 101898612
N-Phenyl-N-phenylacetylaminophenylacetic acid methyl ester
CID 3068539
Glycine, N,2-diphenyl-N-(phenylacetyl)-, ethyl ester
CID 3068543
Carbanilic acid, N-(alpha-carboxybenzyl)-, dimethyl ester
CID 3068544
Dimethyl 6-oxo-1,2,5-triphenyl-1,6-dihydro-3,4-pyridinedicarboxylate
CID 363097
Methyl 3-benzoyl-4,5-dioxo-1-phenylpyrrole-2-carboxylate
CID 3365008
methyl 2-(N-benzoylanilino)benzoate
CID 44721234
Methyl 2-hydroxy-6-oxo-4-phenyl-1-[3-(trifluoromethyl)phenyl]-1,6-dihydropyridine-3-carboxylate
CID 145865582
Dimethyl 2-oxo-1,4,6-triphenylpyridine-3,5-dicarboxylate
CID 12316479
Ethyl 2-hydroxy-6-oxo-1,4-diphenyl-1,6-dihydropyridine-3-carboxylate
CID 136051887
Methyl 2-(benzoyl-2-methylanilino)benzoate
CID 362098
methyl (2R)-2-(N-phenylmethoxycarbonylanilino)-3-(2,4,5-trifluorophenyl)propanoate
CID 69115074

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate (CID 634902) is dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate is COC(=O)c1c(-c2ccccc2)c(-c2ccccc2)c(=O)n(-c2ccccc2)c1C(=O)OC.
What is the InChIKey of dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate?
The InChIKey is KKSVXHQHYXEXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-32-26(30)23-21(18-12-6-3-7-13-18)22(19-14-8-4-9-15-19)25(29)28(24(23)27(31)33-2)20-16-10-5-11-17-20/h3-17H,1-2H3.
What are the key properties of dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate?
dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate has a molecular weight of 439.47 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-oxo-1,4,5-triphenylpyridine-2,3-dicarboxylate is sourced from PubChem (CID 634902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).