3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

C29H27NO9 — CID 91973526

About 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (PubChem CID 91973526) has the molecular formula C29H27NO9 and a molecular weight of 533.53 g/mol. Its IUPAC name is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.

Molecular Properties

• Compound Name: 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• PubChem CID: 91973526
• Molecular Formula: C29H27NO9
• Molecular Weight: 533.53 g/mol
• Exact Mass: 533.17
• IUPAC Name: 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide
• SMILES: COc1ccc(CNC(=O)CC(c2cc(OC)c3c(c2OC)OCO3)c2c(O)c3ccccc3oc2=O)cc1
• InChI: InChI=1S/C29H27NO9/c1-34-17-10-8-16(9-11-17)14-30-23(31)13-19(24-25(32)18-6-4-5-7-21(18)39-29(24)33)20-12-22(35-2)27-28(26(20)36-3)38-15-37-27/h4-12,19,32H,13-15H2,1-3H3,(H,30,31)
• InChIKey: AEQCAJIEZPVDNI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.53
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?

The IUPAC name of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide (CID 91973526) is 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide.

What is the SMILES notation for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?

The canonical SMILES for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is COc1ccc(CNC(=O)CC(c2cc(OC)c3c(c2OC)OCO3)c2c(O)c3ccccc3oc2=O)cc1.

What is the InChIKey of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?

The InChIKey is AEQCAJIEZPVDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27NO9/c1-34-17-10-8-16(9-11-17)14-30-23(31)13-19(24-25(32)18-6-4-5-7-21(18)39-29(24)33)20-12-22(35-2)27-28(26(20)36-3)38-15-37-27/h4-12,19,32H,13-15H2,1-3H3,(H,30,31).

What are the key properties of 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide?

3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide has a molecular weight of 533.53 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,7-dimethoxy-1,3-benzodioxol-5-yl)-3-(4-hydroxy-2-oxochromen-3-yl)-N-[(4-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 91973526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).