9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

C33H27NO8 — CID 163068405

About 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione

9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (PubChem CID 163068405) has the molecular formula C33H27NO8 and a molecular weight of 565.58 g/mol. Its IUPAC name is 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

Molecular Properties

• Compound Name: 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• PubChem CID: 163068405
• Molecular Formula: C33H27NO8
• Molecular Weight: 565.58 g/mol
• Exact Mass: 565.17
• IUPAC Name: 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
• SMILES: COc1cc(OC)c(OC)cc1C=C1Oc2c(ccc3c2C(c2cccc(OCc4cccnc4)c2)CC(=O)O3)C1=O
• InChI: InChI=1S/C33H27NO8/c1-37-26-16-28(39-3)27(38-2)13-21(26)14-29-32(36)23-9-10-25-31(33(23)42-29)24(15-30(35)41-25)20-7-4-8-22(12-20)40-18-19-6-5-11-34-17-19/h4-14,16-17,24H,15,18H2,1-3H3
• InChIKey: YSHNJWDYQOZVCD-UHFFFAOYSA-N
• XLogP: 5.74
• TPSA: 102.41 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The IUPAC name of 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione (CID 163068405) is 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione.

What is the SMILES notation for 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The canonical SMILES for 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is COc1cc(OC)c(OC)cc1C=C1Oc2c(ccc3c2C(c2cccc(OCc4cccnc4)c2)CC(=O)O3)C1=O.

What is the InChIKey of 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

The InChIKey is YSHNJWDYQOZVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27NO8/c1-37-26-16-28(39-3)27(38-2)13-21(26)14-29-32(36)23-9-10-25-31(33(23)42-29)24(15-30(35)41-25)20-7-4-8-22(12-20)40-18-19-6-5-11-34-17-19/h4-14,16-17,24H,15,18H2,1-3H3.

What are the key properties of 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione?

9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione has a molecular weight of 565.58 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(pyridin-3-ylmethoxy)phenyl]-2-[(2,4,5-trimethoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione is sourced from PubChem (CID 163068405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).