3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene

C33H45NO6 — CID 145296638

About 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene

3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene (PubChem CID 145296638) has the molecular formula C33H45NO6 and a molecular weight of 551.72 g/mol. Its IUPAC name is 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene.

Molecular Properties

• Compound Name: 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene
• PubChem CID: 145296638
• Molecular Formula: C33H45NO6
• Molecular Weight: 551.72 g/mol
• Exact Mass: 551.32
• IUPAC Name: 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene
• SMILES: CCCCC(CCC)Oc1ccccc1.CCCCc1[nH]c(=O)c(C(C)=O)c(O)c1-c1c(OC)cccc1OC
• InChI: InChI=1S/C19H23NO5.C14H22O/c1-5-6-8-12-16(18(22)15(11(2)21)19(23)20-12)17-13(24-3)9-7-10-14(17)25-4;1-3-5-10-13(9-4-2)15-14-11-7-6-8-12-14/h7,9-10H,5-6,8H2,1-4H3,(H2,20,22,23);6-8,11-13H,3-5,9-10H2,1-2H3
• InChIKey: NYFQMKBRLCKBGY-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 97.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.72
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene?

The IUPAC name of 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene (CID 145296638) is 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene.

What is the SMILES notation for 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene?

The canonical SMILES for 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene is CCCCC(CCC)Oc1ccccc1.CCCCc1[nH]c(=O)c(C(C)=O)c(O)c1-c1c(OC)cccc1OC.

What is the InChIKey of 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene?

The InChIKey is NYFQMKBRLCKBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO5.C14H22O/c1-5-6-8-12-16(18(22)15(11(2)21)19(23)20-12)17-13(24-3)9-7-10-14(17)25-4;1-3-5-10-13(9-4-2)15-14-11-7-6-8-12-14/h7,9-10H,5-6,8H2,1-4H3,(H2,20,22,23);6-8,11-13H,3-5,9-10H2,1-2H3.

What are the key properties of 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene?

3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene has a molecular weight of 551.72 g/mol, XLogP of 7.73, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyl-6-butyl-5-(2,6-dimethoxyphenyl)-4-hydroxy-1H-pyridin-2-one;octan-4-yloxybenzene is sourced from PubChem (CID 145296638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).