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

C33H32N2O5 — CID 44600371

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

4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 44600371) has the molecular formula C33H32N2O5 and a molecular weight of 536.63 g/mol. Its IUPAC name is 4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

• Compound Name: 4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
• PubChem CID: 44600371
• Molecular Formula: C33H32N2O5
• Molecular Weight: 536.63 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one
• SMILES: Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCCN4CCN(C)CC4)c3)c(-c3ccccc3)c12
• InChI: InChI=1S/C33H32N2O5/c1-22-20-28(36)40-32-26(22)12-13-27-30(32)29(23-8-4-3-5-9-23)33(39-27)31(37)24-10-6-11-25(21-24)38-19-7-14-35-17-15-34(2)16-18-35/h3-6,8-13,20-21H,7,14-19H2,1-2H3
• InChIKey: LCDASPMLVOHAST-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 76.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.63
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one?

The IUPAC name of 4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one (CID 44600371) is 4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one.

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

The canonical SMILES for 4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(OCCCN4CCN(C)CC4)c3)c(-c3ccccc3)c12.

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

The InChIKey is LCDASPMLVOHAST-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O5/c1-22-20-28(36)40-32-26(22)12-13-27-30(32)29(23-8-4-3-5-9-23)33(39-27)31(37)24-10-6-11-25(21-24)38-19-7-14-35-17-15-34(2)16-18-35/h3-6,8-13,20-21H,7,14-19H2,1-2H3.

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

4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 536.63 g/mol, XLogP of 5.76, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-8-[3-[3-(4-methylpiperazin-1-yl)propoxy]benzoyl]-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44600371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).