9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

C30H25NO8 — CID 95399876

About 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one

9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (PubChem CID 95399876) has the molecular formula C30H25NO8 and a molecular weight of 527.53 g/mol. Its IUPAC name is 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

Molecular Properties

• Compound Name: 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• PubChem CID: 95399876
• Molecular Formula: C30H25NO8
• Molecular Weight: 527.53 g/mol
• Exact Mass: 527.16
• IUPAC Name: 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
• SMILES: COc1ccc(CN2COc3ccc4c(-c5cc6cccc(OC)c6oc5=O)cc(=O)oc4c3C2)cc1OC
• InChI: InChI=1S/C30H25NO8/c1-34-24-9-7-17(11-26(24)36-3)14-31-15-22-23(37-16-31)10-8-19-20(13-27(32)38-29(19)22)21-12-18-5-4-6-25(35-2)28(18)39-30(21)33/h4-13H,14-16H2,1-3H3
• InChIKey: AYNYSWBDDWEFQO-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 100.58 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.53
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
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 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The IUPAC name of 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one (CID 95399876) is 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one.

What is the SMILES notation for 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The canonical SMILES for 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is COc1ccc(CN2COc3ccc4c(-c5cc6cccc(OC)c6oc5=O)cc(=O)oc4c3C2)cc1OC.

What is the InChIKey of 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

The InChIKey is AYNYSWBDDWEFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25NO8/c1-34-24-9-7-17(11-26(24)36-3)14-31-15-22-23(37-16-31)10-8-19-20(13-27(32)38-29(19)22)21-12-18-5-4-6-25(35-2)28(18)39-30(21)33/h4-13H,14-16H2,1-3H3.

What are the key properties of 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one?

9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one has a molecular weight of 527.53 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[(3,4-dimethoxyphenyl)methyl]-4-(8-methoxy-2-oxochromen-3-yl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one is sourced from PubChem (CID 95399876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).