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

C35H31BrO4 — CID 54734309

IUPAC5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
SMILESCCCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C35H31BrO4/c1-2-21-35(28-11-7-4-8-12-28)23-32(38)33(34(39)40-35)30(26-9-5-3-6-10-26)22-31(37)27-15-13-24(14-16-27)25-17-19-29(36)20-18-25/h3-20,30,38H,2,21-23H2,1H3
InChIKeyZUXTVMOQVGXXHE-UHFFFAOYSA-N
MW595.53 g/mol
LogP8.93
Rot. Bonds9

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

5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one (PubChem CID 54734309) has the molecular formula C35H31BrO4 and a molecular weight of 595.53 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
PubChem CID54734309
Molecular FormulaC35H31BrO4
Molecular Weight595.53 g/mol
Exact Mass594.14
IUPAC Name5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one
SMILESCCCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C35H31BrO4/c1-2-21-35(28-11-7-4-8-12-28)23-32(38)33(34(39)40-35)30(26-9-5-3-6-10-26)22-31(37)27-15-13-24(14-16-27)25-17-19-29(36)20-18-25/h3-20,30,38H,2,21-23H2,1H3
InChIKeyZUXTVMOQVGXXHE-UHFFFAOYSA-N
XLogP8.93
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 58.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one (CID 54734309) is 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one is CCCC1(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]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
The InChIKey is ZUXTVMOQVGXXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BrO4/c1-2-21-35(28-11-7-4-8-12-28)23-32(38)33(34(39)40-35)30(26-9-5-3-6-10-26)22-31(37)27-15-13-24(14-16-27)25-17-19-29(36)20-18-25/h3-20,30,38H,2,21-23H2,1H3.
What are the key properties of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one?
5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one has a molecular weight of 595.53 g/mol, XLogP of 8.93, 9 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]-4-hydroxy-2-phenyl-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54734309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).