9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C36H30O8 — CID 163089321

About 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 163089321) has the molecular formula C36H30O8 and a molecular weight of 590.63 g/mol. Its IUPAC name is 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 163089321
• Molecular Formula: C36H30O8
• Molecular Weight: 590.63 g/mol
• Exact Mass: 590.19
• IUPAC Name: 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1cccc(C=C2Oc3c(ccc4c3C(c3ccc(OCCc5ccc6c(c5)CCO6)cc3)CC(=O)O4)C2=O)c1OC
• InChI: InChI=1S/C36H30O8/c1-39-30-5-3-4-24(35(30)40-2)19-31-34(38)26-11-13-29-33(36(26)44-31)27(20-32(37)43-29)22-7-9-25(10-8-22)41-16-14-21-6-12-28-23(18-21)15-17-42-28/h3-13,18-19,27H,14-17,20H2,1-2H3
• InChIKey: WHNZMUJENNPELC-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.63
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 163089321) is 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cccc(C=C2Oc3c(ccc4c3C(c3ccc(OCCc5ccc6c(c5)CCO6)cc3)CC(=O)O4)C2=O)c1OC.

What is the InChIKey of 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is WHNZMUJENNPELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30O8/c1-39-30-5-3-4-24(35(30)40-2)19-31-34(38)26-11-13-29-33(36(26)44-31)27(20-32(37)43-29)22-7-9-25(10-8-22)41-16-14-21-6-12-28-23(18-21)15-17-42-28/h3-13,18-19,27H,14-17,20H2,1-2H3.

What are the key properties of 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 590.63 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-[(2,3-dimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 163089321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).