N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide

C24H22ClNO8 — CID 91973448

About N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide

N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide (PubChem CID 91973448) has the molecular formula C24H22ClNO8 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
• PubChem CID: 91973448
• Molecular Formula: C24H22ClNO8
• Molecular Weight: 487.89 g/mol
• Exact Mass: 487.10
• IUPAC Name: N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide
• SMILES: COc1cc(C(CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2
• InChI: InChI=1S/C24H22ClNO8/c1-12-8-17(27)20(24(29)34-12)15(10-19(28)26-14-6-4-13(25)5-7-14)16-9-18(30-2)22-23(21(16)31-3)33-11-32-22/h4-9,15,27H,10-11H2,1-3H3,(H,26,28)
• InChIKey: VORCCTBZULHASX-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.89
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?

The IUPAC name of N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide (CID 91973448) is N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide.

What is the SMILES notation for N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?

The canonical SMILES for N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide is COc1cc(C(CC(=O)Nc2ccc(Cl)cc2)c2c(O)cc(C)oc2=O)c(OC)c2c1OCO2.

What is the InChIKey of N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?

The InChIKey is VORCCTBZULHASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClNO8/c1-12-8-17(27)20(24(29)34-12)15(10-19(28)26-14-6-4-13(25)5-7-14)16-9-18(30-2)22-23(21(16)31-3)33-11-32-22/h4-9,15,27H,10-11H2,1-3H3,(H,26,28).

What are the key properties of N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide?

N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide has a molecular weight of 487.89 g/mol, XLogP of 4.21, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-6-methyl-2-oxopyran-3-yl)propanamide is sourced from PubChem (CID 91973448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).