5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one

C34H29BrO4 — CID 54734302

About 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one

5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one (PubChem CID 54734302) has the molecular formula C34H29BrO4 and a molecular weight of 581.51 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one.

Molecular Properties

• Compound Name: 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
• PubChem CID: 54734302
• Molecular Formula: C34H29BrO4
• Molecular Weight: 581.51 g/mol
• Exact Mass: 580.12
• IUPAC Name: 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
• SMILES: CCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1
• InChI: InChI=1S/C34H29BrO4/c1-2-34(27-11-7-4-8-12-27)22-31(37)32(33(38)39-34)29(25-9-5-3-6-10-25)21-30(36)26-15-13-23(14-16-26)24-17-19-28(35)20-18-24/h3-20,29,37H,2,21-22H2,1H3
• InChIKey: ODLJDYRPADVCKF-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.51
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?

The IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one (CID 54734302) is 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one.

What is the SMILES notation for 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?

The canonical SMILES for 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one is CCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1.

What is the InChIKey of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?

The InChIKey is ODLJDYRPADVCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BrO4/c1-2-34(27-11-7-4-8-12-27)22-31(37)32(33(38)39-34)29(25-9-5-3-6-10-25)21-30(36)26-15-13-23(14-16-26)24-17-19-28(35)20-18-24/h3-20,29,37H,2,21-22H2,1H3.

What are the key properties of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one?

5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one has a molecular weight of 581.51 g/mol, XLogP of 8.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54734302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).