1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone

C18H16N2O4 — CID 90474611

IUPAC1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(-c2cc(C(C)=O)nc(C(C)=O)c2)cc(C(C)=O)n1
InChIInChI=1S/C18H16N2O4/c1-9(21)15-5-13(6-16(19-15)10(2)22)14-7-17(11(3)23)20-18(8-14)12(4)24/h5-8H,1-4H3
InChIKeyNLQNRUJNKBNPEL-UHFFFAOYSA-N
MW324.34 g/mol
LogP2.95
Rot. Bonds5

About 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone

1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone (PubChem CID 90474611) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone.

Molecular Properties

Compound Name1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone
PubChem CID90474611
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone
SMILESCC(=O)c1cc(-c2cc(C(C)=O)nc(C(C)=O)c2)cc(C(C)=O)n1
InChIInChI=1S/C18H16N2O4/c1-9(21)15-5-13(6-16(19-15)10(2)22)14-7-17(11(3)23)20-18(8-14)12(4)24/h5-8H,1-4H3
InChIKeyNLQNRUJNKBNPEL-UHFFFAOYSA-N
XLogP2.95
TPSA94.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone?
The IUPAC name of 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone (CID 90474611) is 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone.
What is the SMILES notation for 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone?
The canonical SMILES for 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone is CC(=O)c1cc(-c2cc(C(C)=O)nc(C(C)=O)c2)cc(C(C)=O)n1.
What is the InChIKey of 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone?
The InChIKey is NLQNRUJNKBNPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-9(21)15-5-13(6-16(19-15)10(2)22)14-7-17(11(3)23)20-18(8-14)12(4)24/h5-8H,1-4H3.
What are the key properties of 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone?
1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone has a molecular weight of 324.34 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-acetyl-4-(2,6-diacetyl-4-pyridinyl)-2-pyridinyl]ethanone is sourced from PubChem (CID 90474611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).