methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate

C32H23NO7 — CID 163091452

About methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate

methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate (PubChem CID 163091452) has the molecular formula C32H23NO7 and a molecular weight of 533.54 g/mol. Its IUPAC name is methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
• PubChem CID: 163091452
• Molecular Formula: C32H23NO7
• Molecular Weight: 533.54 g/mol
• Exact Mass: 533.15
• IUPAC Name: methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate
• SMILES: COC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3cccc(OCc5cccnc5)c3)CC(=O)O4)C2=O)cc1
• InChI: InChI=1S/C32H23NO7/c1-37-32(36)21-9-7-19(8-10-21)14-27-30(35)24-11-12-26-29(31(24)40-27)25(16-28(34)39-26)22-5-2-6-23(15-22)38-18-20-4-3-13-33-17-20/h2-15,17,25H,16,18H2,1H3
• InChIKey: PYFNTDJRJMDQKQ-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 101.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.54
LogP ≤ 5	5.50
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 methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?

The IUPAC name of methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate (CID 163091452) is methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate.

What is the SMILES notation for methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?

The canonical SMILES for methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2Oc3c(ccc4c3C(c3cccc(OCc5cccnc5)c3)CC(=O)O4)C2=O)cc1.

What is the InChIKey of methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?

The InChIKey is PYFNTDJRJMDQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23NO7/c1-37-32(36)21-9-7-19(8-10-21)14-27-30(35)24-11-12-26-29(31(24)40-27)25(16-28(34)39-26)22-5-2-6-23(15-22)38-18-20-4-3-13-33-17-20/h2-15,17,25H,16,18H2,1H3.

What are the key properties of methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate?

methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate has a molecular weight of 533.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[3,7-dioxo-9-[3-(pyridin-3-ylmethoxy)phenyl]-8,9-dihydrofuro[2,3-f]chromen-2-ylidene]methyl]benzoate is sourced from PubChem (CID 163091452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).