bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate

C27H25NO6 — CID 1011198

IUPACbis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3cc(C)ccc3C)n2)c1
InChIInChI=1S/C27H25NO6/c1-16-8-10-18(3)20(12-16)24(29)14-33-26(31)22-6-5-7-23(28-22)27(32)34-15-25(30)21-13-17(2)9-11-19(21)4/h5-13H,14-15H2,1-4H3
InChIKeyXPJIMLGDABXDIW-UHFFFAOYSA-N
MW459.50 g/mol
LogP4.39
Rot. Bonds8

About bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate

bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate (PubChem CID 1011198) has the molecular formula C27H25NO6 and a molecular weight of 459.50 g/mol. Its IUPAC name is bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate
PubChem CID1011198
Molecular FormulaC27H25NO6
Molecular Weight459.50 g/mol
Exact Mass459.17
IUPAC Namebis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3cc(C)ccc3C)n2)c1
InChIInChI=1S/C27H25NO6/c1-16-8-10-18(3)20(12-16)24(29)14-33-26(31)22-6-5-7-23(28-22)27(32)34-15-25(30)21-13-17(2)9-11-19(21)4/h5-13H,14-15H2,1-4H3
InChIKeyXPJIMLGDABXDIW-UHFFFAOYSA-N
XLogP4.39
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate (CID 1011198) is bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2cccc(C(=O)OCC(=O)c3cc(C)ccc3C)n2)c1.
What is the InChIKey of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate?
The InChIKey is XPJIMLGDABXDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO6/c1-16-8-10-18(3)20(12-16)24(29)14-33-26(31)22-6-5-7-23(28-22)27(32)34-15-25(30)21-13-17(2)9-11-19(21)4/h5-13H,14-15H2,1-4H3.
What are the key properties of bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate?
bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate has a molecular weight of 459.50 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(2,5-dimethylphenyl)-2-oxoethyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 1011198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).