3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

C28H17BrN2O6 — CID 54679848

About 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one

3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (PubChem CID 54679848) has the molecular formula C28H17BrN2O6 and a molecular weight of 557.36 g/mol. Its IUPAC name is 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

Molecular Properties

• Compound Name: 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
• PubChem CID: 54679848
• Molecular Formula: C28H17BrN2O6
• Molecular Weight: 557.36 g/mol
• Exact Mass: 556.03
• IUPAC Name: 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one
• SMILES: O=c1oc2ccccc2c(O)c1C(c1cn[nH]c1-c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O
• InChI: InChI=1S/C28H17BrN2O6/c29-15-11-9-14(10-12-15)24-18(13-30-31-24)21(22-25(32)16-5-1-3-7-19(16)36-27(22)34)23-26(33)17-6-2-4-8-20(17)37-28(23)35/h1-13,21,32-33H,(H,30,31)
• InChIKey: GVXZTKHJRYYZMS-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 129.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.36
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?

The IUPAC name of 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one (CID 54679848) is 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one.

What is the SMILES notation for 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?

The canonical SMILES for 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is O=c1oc2ccccc2c(O)c1C(c1cn[nH]c1-c1ccc(Br)cc1)c1c(O)c2ccccc2oc1=O.

What is the InChIKey of 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?

The InChIKey is GVXZTKHJRYYZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17BrN2O6/c29-15-11-9-14(10-12-15)24-18(13-30-31-24)21(22-25(32)16-5-1-3-7-19(16)36-27(22)34)23-26(33)17-6-2-4-8-20(17)37-28(23)35/h1-13,21,32-33H,(H,30,31).

What are the key properties of 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one?

3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one has a molecular weight of 557.36 g/mol, XLogP of 5.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-(4-bromophenyl)-1H-pyrazol-4-yl]-(4-hydroxy-2-oxochromen-3-yl)methyl]-4-hydroxychromen-2-one is sourced from PubChem (CID 54679848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).