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

C33H25NO6 — CID 162981361

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

9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 162981361) has the molecular formula C33H25NO6 and a molecular weight of 531.56 g/mol. Its IUPAC name is 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 162981361
• Molecular Formula: C33H25NO6
• Molecular Weight: 531.56 g/mol
• Exact Mass: 531.17
• IUPAC Name: 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: O=C1CC(c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2OC(=Cc2cccnc2)C3=O)O1
• InChI: InChI=1S/C33H25NO6/c35-30-18-25(23-5-1-2-6-27(23)38-14-11-20-7-9-26-22(16-20)12-15-37-26)31-28(39-30)10-8-24-32(36)29(40-33(24)31)17-21-4-3-13-34-19-21/h1-10,13,16-17,19,25H,11-12,14-15,18H2
• InChIKey: WVRVLVPECKTFRC-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 83.95 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.56
LogP ≤ 5	5.70
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 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 162981361) is 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

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

The canonical SMILES for 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is O=C1CC(c2ccccc2OCCc2ccc3c(c2)CCO3)c2c(ccc3c2OC(=Cc2cccnc2)C3=O)O1.

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

The InChIKey is WVRVLVPECKTFRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25NO6/c35-30-18-25(23-5-1-2-6-27(23)38-14-11-20-7-9-26-22(16-20)12-15-37-26)31-28(39-30)10-8-24-32(36)29(40-33(24)31)17-21-4-3-13-34-19-21/h1-10,13,16-17,19,25H,11-12,14-15,18H2.

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

9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 531.56 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethoxy]phenyl]-2-(pyridin-3-ylmethylidene)-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 162981361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).