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

C34H29BrO4 — CID 54734302

IUPAC5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1
InChIInChI=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
InChIKeyODLJDYRPADVCKF-UHFFFAOYSA-N
MW581.51 g/mol
LogP8.54
Rot. Bonds8

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 Name5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
PubChem CID54734302
Molecular FormulaC34H29BrO4
Molecular Weight581.51 g/mol
Exact Mass580.12
IUPAC Name5-[3-[4-(4-bromophenyl)phenyl]-3-oxo-1-phenylpropyl]-2-ethyl-4-hydroxy-2-phenyl-3H-pyran-6-one
SMILESCCC1(c2ccccc2)CC(O)=C(C(CC(=O)c2ccc(-c3ccc(Br)cc3)cc2)c2ccccc2)C(=O)O1
InChIInChI=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
InChIKeyODLJDYRPADVCKF-UHFFFAOYSA-N
XLogP8.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.51
LogP ≤ 58.54
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]-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).