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

C29H29NO6 — CID 110276229

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

(2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (PubChem CID 110276229) has the molecular formula C29H29NO6 and a molecular weight of 487.55 g/mol. Its IUPAC name is (2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

Molecular Properties

• Compound Name: (2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• PubChem CID: 110276229
• Molecular Formula: C29H29NO6
• Molecular Weight: 487.55 g/mol
• Exact Mass: 487.20
• IUPAC Name: (2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
• SMILES: COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C(C)c2ccccc2)C4)c(OC)c1OC
• InChI: InChI=1S/C29H29NO6/c1-17-13-23-21(15-30(16-35-23)18(2)19-9-7-6-8-10-19)28-25(17)26(31)24(36-28)14-20-11-12-22(32-3)29(34-5)27(20)33-4/h6-14,18H,15-16H2,1-5H3/b24-14-
• InChIKey: YBWDIGKEMWAMKJ-OYKKKHCWSA-N
• XLogP: 5.55
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.55
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one (CID 110276229) is (2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one.

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

The canonical SMILES for (2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is COc1ccc(/C=C2\Oc3c4c(cc(C)c3C2=O)OCN(C(C)c2ccccc2)C4)c(OC)c1OC.

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

The InChIKey is YBWDIGKEMWAMKJ-OYKKKHCWSA-N. The full InChI is InChI=1S/C29H29NO6/c1-17-13-23-21(15-30(16-35-23)18(2)19-9-7-6-8-10-19)28-25(17)26(31)24(36-28)14-20-11-12-22(32-3)29(34-5)27(20)33-4/h6-14,18H,15-16H2,1-5H3/b24-14-.

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

(2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one has a molecular weight of 487.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4-methyl-8-(1-phenylethyl)-2-[(2,3,4-trimethoxyphenyl)methylidene]-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one is sourced from PubChem (CID 110276229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).