8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

C35H27NO5 — CID 44599241

About 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 44599241) has the molecular formula C35H27NO5 and a molecular weight of 541.60 g/mol. Its IUPAC name is 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

• Compound Name: 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
• PubChem CID: 44599241
• Molecular Formula: C35H27NO5
• Molecular Weight: 541.60 g/mol
• Exact Mass: 541.19
• IUPAC Name: 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
• SMILES: Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN4Cc5ccccc5C4)c3)c(-c3ccccc3)c12
• InChI: InChI=1S/C35H27NO5/c1-22-18-30(37)41-34-28(22)14-15-29-32(34)31(23-8-3-2-4-9-23)35(40-29)33(38)24-12-7-13-27(19-24)39-17-16-36-20-25-10-5-6-11-26(25)21-36/h2-15,18-19H,16-17,20-21H2,1H3
• InChIKey: VMKOHFSOXKOJOM-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 72.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.60
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

The IUPAC name of 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 44599241) is 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

What is the SMILES notation for 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

The canonical SMILES for 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN4Cc5ccccc5C4)c3)c(-c3ccccc3)c12.

What is the InChIKey of 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

The InChIKey is VMKOHFSOXKOJOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NO5/c1-22-18-30(37)41-34-28(22)14-15-29-32(34)31(23-8-3-2-4-9-23)35(40-29)33(38)24-12-7-13-27(19-24)39-17-16-36-20-25-10-5-6-11-26(25)21-36/h2-15,18-19H,16-17,20-21H2,1H3.

What are the key properties of 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 541.60 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-(1,3-dihydroisoindol-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44599241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).