5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid

C25H16BrFO4 — CID 141394219

IUPAC5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid
SMILESO=C(O)C1=C(F)OC(c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C25H16BrFO4/c26-18-13-11-15(12-14-18)19-20(22(28)16-7-3-1-4-8-16)23(17-9-5-2-6-10-17)31-24(27)21(19)25(29)30/h1-14,19H,(H,29,30)
InChIKeyJMQMOJIIBCTYIU-UHFFFAOYSA-N
MW479.30 g/mol
LogP6.12
Rot. Bonds5

About 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid

5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid (PubChem CID 141394219) has the molecular formula C25H16BrFO4 and a molecular weight of 479.30 g/mol. Its IUPAC name is 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid.

Molecular Properties

Compound Name5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid
PubChem CID141394219
Molecular FormulaC25H16BrFO4
Molecular Weight479.30 g/mol
Exact Mass478.02
IUPAC Name5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid
SMILESO=C(O)C1=C(F)OC(c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1
InChIInChI=1S/C25H16BrFO4/c26-18-13-11-15(12-14-18)19-20(22(28)16-7-3-1-4-8-16)23(17-9-5-2-6-10-17)31-24(27)21(19)25(29)30/h1-14,19H,(H,29,30)
InChIKeyJMQMOJIIBCTYIU-UHFFFAOYSA-N
XLogP6.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.30
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid?
The IUPAC name of 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid (CID 141394219) is 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid.
What is the SMILES notation for 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid?
The canonical SMILES for 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid is O=C(O)C1=C(F)OC(c2ccccc2)=C(C(=O)c2ccccc2)C1c1ccc(Br)cc1.
What is the InChIKey of 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid?
The InChIKey is JMQMOJIIBCTYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrFO4/c26-18-13-11-15(12-14-18)19-20(22(28)16-7-3-1-4-8-16)23(17-9-5-2-6-10-17)31-24(27)21(19)25(29)30/h1-14,19H,(H,29,30).
What are the key properties of 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid?
5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid has a molecular weight of 479.30 g/mol, XLogP of 6.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-4-(4-bromophenyl)-2-fluoro-6-phenyl-4H-pyran-3-carboxylic acid is sourced from PubChem (CID 141394219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).