4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one

C31H34ClNO7 — CID 159809426

About 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one

4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one (PubChem CID 159809426) has the molecular formula C31H34ClNO7 and a molecular weight of 568.07 g/mol. Its IUPAC name is 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one.

Molecular Properties

• Compound Name: 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
• PubChem CID: 159809426
• Molecular Formula: C31H34ClNO7
• Molecular Weight: 568.07 g/mol
• Exact Mass: 567.20
• IUPAC Name: 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one
• SMILES: COc1cn(C(CCOC(C)(C)C)C(=O)Cc2ccc3c(c2)OCCO3)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
• InChI: InChI=1S/C31H34ClNO7/c1-19(34)22-8-7-21(32)16-23(22)24-17-30(36)33(18-29(24)37-5)25(10-11-40-31(2,3)4)26(35)14-20-6-9-27-28(15-20)39-13-12-38-27/h6-9,15-18,25H,10-14H2,1-5H3
• InChIKey: NKVHPRUOBNCAPF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 93.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.07
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?

The IUPAC name of 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one (CID 159809426) is 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one.

What is the SMILES notation for 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?

The canonical SMILES for 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one is COc1cn(C(CCOC(C)(C)C)C(=O)Cc2ccc3c(c2)OCCO3)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.

What is the InChIKey of 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?

The InChIKey is NKVHPRUOBNCAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34ClNO7/c1-19(34)22-8-7-21(32)16-23(22)24-17-30(36)33(18-29(24)37-5)25(10-11-40-31(2,3)4)26(35)14-20-6-9-27-28(15-20)39-13-12-38-27/h6-9,15-18,25H,10-14H2,1-5H3.

What are the key properties of 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one?

4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one has a molecular weight of 568.07 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-acetyl-5-chlorophenyl)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(2-methylpropan-2-yl)oxy]-2-oxopentan-3-yl]-5-methoxypyridin-2-one is sourced from PubChem (CID 159809426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).