(2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate

C29H23NO4 — CID 3475859

IUPAC(2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate
SMILESCc1ncc(CC(=O)c2ccccc2)c(CC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H23NO4/c1-20-28(34-29(33)23-15-9-4-10-16-23)25(18-27(32)22-13-7-3-8-14-22)24(19-30-20)17-26(31)21-11-5-2-6-12-21/h2-16,19H,17-18H2,1H3
InChIKeyODJTWDJTUVWXBS-UHFFFAOYSA-N
MW449.51 g/mol
LogP5.46
Rot. Bonds8

About (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate

(2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate (PubChem CID 3475859) has the molecular formula C29H23NO4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate.

Molecular Properties

Compound Name(2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate
PubChem CID3475859
Molecular FormulaC29H23NO4
Molecular Weight449.51 g/mol
Exact Mass449.16
IUPAC Name(2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate
SMILESCc1ncc(CC(=O)c2ccccc2)c(CC(=O)c2ccccc2)c1OC(=O)c1ccccc1
InChIInChI=1S/C29H23NO4/c1-20-28(34-29(33)23-15-9-4-10-16-23)25(18-27(32)22-13-7-3-8-14-22)24(19-30-20)17-26(31)21-11-5-2-6-12-21/h2-16,19H,17-18H2,1H3
InChIKeyODJTWDJTUVWXBS-UHFFFAOYSA-N
XLogP5.46
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3,5-dichloro-2,6-dimethyl-4-pyridinyl) benzoate
CID 569567
diethyl 3-benzoyloxy-5-phenacylcyclopenta-2,5-diene-1,2-dicarboxylate
CID 70937434
[3-(methoxymethyl)-2,7,8-trimethylquinolin-4-yl] benzoate
CID 139705281
(2-methylsulfanylpyrimidin-5-yl) benzoate
CID 144595634
(2-benzoyloxy-3,4-diethyl-6-propylphenyl) benzoate
CID 87398377
[2-benzoyloxy-6-methyl-3-(2-methylpropyl)phenyl] benzoate
CID 67424849
2-(4,5-dimethyl-1,3-oxazol-2-yl)-1-phenylethanone
CID 134858282
2-(4,5-dimethyl-1,3-thiazol-2-yl)-1-phenylethanone;hydrobromide
CID 174879579
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256
2-[(3,5-dichloro-2,6-dimethyl-4-pyridinyl)oxy]-1-phenylethanone
CID 134064664
[4-(5-methylpyrimidin-2-yl)phenyl] benzoate
CID 170244609
[2-benzoyloxy-6-(2-methylpropyl)-3-phenylphenyl] benzoate
CID 67424921

Frequently Asked Questions

What is the IUPAC name of (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate?
The IUPAC name of (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate (CID 3475859) is (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate.
What is the SMILES notation for (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate?
The canonical SMILES for (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate is Cc1ncc(CC(=O)c2ccccc2)c(CC(=O)c2ccccc2)c1OC(=O)c1ccccc1.
What is the InChIKey of (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate?
The InChIKey is ODJTWDJTUVWXBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23NO4/c1-20-28(34-29(33)23-15-9-4-10-16-23)25(18-27(32)22-13-7-3-8-14-22)24(19-30-20)17-26(31)21-11-5-2-6-12-21/h2-16,19H,17-18H2,1H3.
What are the key properties of (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate?
(2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate has a molecular weight of 449.51 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-4,5-diphenacyl-3-pyridinyl) benzoate is sourced from PubChem (CID 3475859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).