4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one

C30H25BrN2O6 — CID 95399479

About 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one

4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one (PubChem CID 95399479) has the molecular formula C30H25BrN2O6 and a molecular weight of 589.44 g/mol. Its IUPAC name is 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one.

Molecular Properties

• Compound Name: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
• PubChem CID: 95399479
• Molecular Formula: C30H25BrN2O6
• Molecular Weight: 589.44 g/mol
• Exact Mass: 588.09
• IUPAC Name: 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one
• SMILES: COc1ccc(N2CCN(Cc3c(O)ccc4c(-c5cc6cc(Br)ccc6oc5=O)cc(=O)oc34)CC2)cc1
• InChI: InChI=1S/C30H25BrN2O6/c1-37-21-5-3-20(4-6-21)33-12-10-32(11-13-33)17-25-26(34)8-7-22-23(16-28(35)39-29(22)25)24-15-18-14-19(31)2-9-27(18)38-30(24)36/h2-9,14-16,34H,10-13,17H2,1H3
• InChIKey: HFTQTLURXIYAHQ-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 96.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.44
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?

The IUPAC name of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one (CID 95399479) is 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one.

What is the SMILES notation for 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?

The canonical SMILES for 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one is COc1ccc(N2CCN(Cc3c(O)ccc4c(-c5cc6cc(Br)ccc6oc5=O)cc(=O)oc34)CC2)cc1.

What is the InChIKey of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?

The InChIKey is HFTQTLURXIYAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BrN2O6/c1-37-21-5-3-20(4-6-21)33-12-10-32(11-13-33)17-25-26(34)8-7-22-23(16-28(35)39-29(22)25)24-15-18-14-19(31)2-9-27(18)38-30(24)36/h2-9,14-16,34H,10-13,17H2,1H3.

What are the key properties of 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one?

4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one has a molecular weight of 589.44 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(6-bromo-2-oxochromen-3-yl)-7-hydroxy-8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 95399479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).