3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one

C17H19NO3 — CID 167268111

IUPAC3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one
SMILESCCOc1ccn(C2=CC=C(C)CC=C2)c(=O)c1C(C)=O
InChIInChI=1S/C17H19NO3/c1-4-21-15-10-11-18(17(20)16(15)13(3)19)14-7-5-6-12(2)8-9-14/h5,7-11H,4,6H2,1-3H3
InChIKeyYYJLVMRJRADOPD-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.20
Rot. Bonds4

About 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one

3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one (PubChem CID 167268111) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one.

Molecular Properties

Compound Name3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one
PubChem CID167268111
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one
SMILESCCOc1ccn(C2=CC=C(C)CC=C2)c(=O)c1C(C)=O
InChIInChI=1S/C17H19NO3/c1-4-21-15-10-11-18(17(20)16(15)13(3)19)14-7-5-6-12(2)8-9-14/h5,7-11H,4,6H2,1-3H3
InChIKeyYYJLVMRJRADOPD-UHFFFAOYSA-N
XLogP3.20
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one?
The IUPAC name of 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one (CID 167268111) is 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one.
What is the SMILES notation for 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one?
The canonical SMILES for 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one is CCOc1ccn(C2=CC=C(C)CC=C2)c(=O)c1C(C)=O.
What is the InChIKey of 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one?
The InChIKey is YYJLVMRJRADOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-4-21-15-10-11-18(17(20)16(15)13(3)19)14-7-5-6-12(2)8-9-14/h5,7-11H,4,6H2,1-3H3.
What are the key properties of 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one?
3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one has a molecular weight of 285.34 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-4-ethoxy-1-(4-methylcyclohepta-1,3,6-trien-1-yl)pyridin-2-one is sourced from PubChem (CID 167268111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).