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

C36H29NO5 — CID 44599086

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

8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 44599086) has the molecular formula C36H29NO5 and a molecular weight of 555.63 g/mol. Its IUPAC name is 8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

• Compound Name: 8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
• PubChem CID: 44599086
• Molecular Formula: C36H29NO5
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.20
• IUPAC Name: 8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
• SMILES: Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN4CCc5ccccc5C4)c3)c(-c3ccccc3)c12
• InChI: InChI=1S/C36H29NO5/c1-23-20-31(38)42-35-29(23)14-15-30-33(35)32(25-9-3-2-4-10-25)36(41-30)34(39)26-12-7-13-28(21-26)40-19-18-37-17-16-24-8-5-6-11-27(24)22-37/h2-15,20-21H,16-19,22H2,1H3
• InChIKey: RZNRWFMLHVTNSE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 72.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	7.18
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-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?

The IUPAC name of 8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 44599086) is 8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

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

The canonical SMILES for 8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCN4CCc5ccccc5C4)c3)c(-c3ccccc3)c12.

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

The InChIKey is RZNRWFMLHVTNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29NO5/c1-23-20-31(38)42-35-29(23)14-15-30-33(35)32(25-9-3-2-4-10-25)36(41-30)34(39)26-12-7-13-28(21-26)40-19-18-37-17-16-24-8-5-6-11-27(24)22-37/h2-15,20-21H,16-19,22H2,1H3.

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

8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 555.63 g/mol, XLogP of 7.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethoxy]benzoyl]-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44599086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).