4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one

C33H31NO5 — CID 44600368

About 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one

4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one (PubChem CID 44600368) has the molecular formula C33H31NO5 and a molecular weight of 521.61 g/mol. Its IUPAC name is 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one.

Molecular Properties

• Compound Name: 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
• PubChem CID: 44600368
• Molecular Formula: C33H31NO5
• Molecular Weight: 521.61 g/mol
• Exact Mass: 521.22
• IUPAC Name: 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one
• SMILES: Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCCN4CCCCC4)c3)c(-c3ccccc3)c12
• InChI: InChI=1S/C33H31NO5/c1-22-20-28(35)39-32-26(22)14-15-27-30(32)29(23-10-4-2-5-11-23)33(38-27)31(36)24-12-8-13-25(21-24)37-19-9-18-34-16-6-3-7-17-34/h2,4-5,8,10-15,20-21H,3,6-7,9,16-19H2,1H3
• InChIKey: FGAQHJZPUDZCAS-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 72.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.61
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one?

The IUPAC name of 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one (CID 44600368) is 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one.

What is the SMILES notation for 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one?

The canonical SMILES for 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCCN4CCCCC4)c3)c(-c3ccccc3)c12.

What is the InChIKey of 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one?

The InChIKey is FGAQHJZPUDZCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31NO5/c1-22-20-28(35)39-32-26(22)14-15-27-30(32)29(23-10-4-2-5-11-23)33(38-27)31(36)24-12-8-13-25(21-24)37-19-9-18-34-16-6-3-7-17-34/h2,4-5,8,10-15,20-21H,3,6-7,9,16-19H2,1H3.

What are the key properties of 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one?

4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one has a molecular weight of 521.61 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-9-phenyl-8-[3-(3-piperidin-1-ylpropoxy)benzoyl]furo[2,3-h]chromen-2-one is sourced from PubChem (CID 44600368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).