(2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C27H20F2O7 — CID 102564857

About (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

(2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 102564857) has the molecular formula C27H20F2O7 and a molecular weight of 494.45 g/mol. Its IUPAC name is (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 102564857
• Molecular Formula: C27H20F2O7
• Molecular Weight: 494.45 g/mol
• Exact Mass: 494.12
• IUPAC Name: (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1cccc(/C=C2\Oc3c(ccc4c3C(c3cccc(OC(F)F)c3)CC(=O)O4)C2=O)c1OC
• InChI: InChI=1S/C27H20F2O7/c1-32-20-8-4-6-15(25(20)33-2)12-21-24(31)17-9-10-19-23(26(17)36-21)18(13-22(30)35-19)14-5-3-7-16(11-14)34-27(28)29/h3-12,18,27H,13H2,1-2H3/b21-12-
• InChIKey: XGMQDGFSZWNWIT-MTJSOVHGSA-N
• XLogP: 5.36
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.45
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 102564857) is (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cccc(/C=C2\Oc3c(ccc4c3C(c3cccc(OC(F)F)c3)CC(=O)O4)C2=O)c1OC.

What is the InChIKey of (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is XGMQDGFSZWNWIT-MTJSOVHGSA-N. The full InChI is InChI=1S/C27H20F2O7/c1-32-20-8-4-6-15(25(20)33-2)12-21-24(31)17-9-10-19-23(26(17)36-21)18(13-22(30)35-19)14-5-3-7-16(11-14)34-27(28)29/h3-12,18,27H,13H2,1-2H3/b21-12-.

What are the key properties of (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

(2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 494.45 g/mol, XLogP of 5.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-9-[3-(difluoromethoxy)phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 102564857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).