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

C33H27BrO4 — CID 54734303

IUPAC5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
SMILESCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C33H27BrO4/c1-33(26-10-6-3-7-11-26)21-30(36)31(32(37)38-33)28(24-8-4-2-5-9-24)20-29(35)25-14-12-22(13-15-25)23-16-18-27(34)19-17-23/h2-19,28,36H,20-21H2,1H3
InChIKeyKAHQJKMIXXHMQO-UHFFFAOYSA-N
MW567.48 g/mol
LogP8.15
Rot. Bonds7

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

5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one (PubChem CID 54734303) has the molecular formula C33H27BrO4 and a molecular weight of 567.48 g/mol. Its IUPAC name is 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
PubChem CID54734303
Molecular FormulaC33H27BrO4
Molecular Weight567.48 g/mol
Exact Mass566.11
IUPAC Name5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one
SMILESCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1
InChIInChI=1S/C33H27BrO4/c1-33(26-10-6-3-7-11-26)21-30(36)31(32(37)38-33)28(24-8-4-2-5-9-24)20-29(35)25-14-12-22(13-15-25)23-16-18-27(34)19-17-23/h2-19,28,36H,20-21H2,1H3
InChIKeyKAHQJKMIXXHMQO-UHFFFAOYSA-N
XLogP8.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.48
LogP ≤ 58.15
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-methyl-2-phenyl-3H-pyran-6-one?
The IUPAC name of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one (CID 54734303) is 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one.
What is the SMILES notation for 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one?
The canonical SMILES for 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one is CC1(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-methyl-2-phenyl-3H-pyran-6-one?
The InChIKey is KAHQJKMIXXHMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BrO4/c1-33(26-10-6-3-7-11-26)21-30(36)31(32(37)38-33)28(24-8-4-2-5-9-24)20-29(35)25-14-12-22(13-15-25)23-16-18-27(34)19-17-23/h2-19,28,36H,20-21H2,1H3.
What are the key properties of 5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one?
5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-4-hydroxy-2-methyl-2-phenyl-3H-pyran-6-one has a molecular weight of 567.48 g/mol, XLogP of 8.15, 7 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-methyl-2-phenyl-3H-pyran-6-one is sourced from PubChem (CID 54734303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).