(2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

C30H31NO8 — CID 95399719

About (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one

(2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 95399719) has the molecular formula C30H31NO8 and a molecular weight of 533.58 g/mol. Its IUPAC name is (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 95399719
• Molecular Formula: C30H31NO8
• Molecular Weight: 533.58 g/mol
• Exact Mass: 533.20
• IUPAC Name: (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: COc1ccc(CN2COc3cc(C)c4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1OC
• InChI: InChI=1S/C30H31NO8/c1-17-11-23-20(15-31(16-38-23)14-18-7-9-21(33-2)24(12-18)35-4)29-26(17)27(32)25(39-29)13-19-8-10-22(34-3)30(37-6)28(19)36-5/h7-13H,14-16H2,1-6H3/b25-13-
• InChIKey: QBDXPDWVYGFFRQ-MXAYSNPKSA-N
• XLogP: 5.01
• TPSA: 84.92 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.58
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The IUPAC name of (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 95399719) is (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

What is the SMILES notation for (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The canonical SMILES for (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is COc1ccc(CN2COc3cc(C)c4c(c3C2)O/C(=C\c2ccc(OC)c(OC)c2OC)C4=O)cc1OC.

What is the InChIKey of (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

The InChIKey is QBDXPDWVYGFFRQ-MXAYSNPKSA-N. The full InChI is InChI=1S/C30H31NO8/c1-17-11-23-20(15-31(16-38-23)14-18-7-9-21(33-2)24(12-18)35-4)29-26(17)27(32)25(39-29)13-19-8-10-22(34-3)30(37-6)28(19)36-5/h7-13H,14-16H2,1-6H3/b25-13-.

What are the key properties of (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one?

(2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 533.58 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-8-[(3,4-dimethoxyphenyl)methyl]-4-methyl-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 95399719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).