5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one

C27H34FNO3 — CID 67698324

IUPAC5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(N)c2)C(=O)O1
InChIInChI=1S/C27H34FNO3/c1-4-13-27(14-12-19-8-10-21(28)11-9-19)18-24(30)23(25(31)32-27)17-26(2,3)16-20-6-5-7-22(29)15-20/h5-11,15,30H,4,12-14,16-18,29H2,1-3H3
InChIKeyBBPCEXGLGSASSY-UHFFFAOYSA-N
MW439.57 g/mol
LogP6.30
Rot. Bonds9

About 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one

5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one (PubChem CID 67698324) has the molecular formula C27H34FNO3 and a molecular weight of 439.57 g/mol. Its IUPAC name is 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
PubChem CID67698324
Molecular FormulaC27H34FNO3
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(N)c2)C(=O)O1
InChIInChI=1S/C27H34FNO3/c1-4-13-27(14-12-19-8-10-21(28)11-9-19)18-24(30)23(25(31)32-27)17-26(2,3)16-20-6-5-7-22(29)15-20/h5-11,15,30H,4,12-14,16-18,29H2,1-3H3
InChIKeyBBPCEXGLGSASSY-UHFFFAOYSA-N
XLogP6.30
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 56.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one 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-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one (CID 67698324) is 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one is CCCC1(CCc2ccc(F)cc2)CC(O)=C(CC(C)(C)Cc2cccc(N)c2)C(=O)O1.
What is the InChIKey of 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The InChIKey is BBPCEXGLGSASSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO3/c1-4-13-27(14-12-19-8-10-21(28)11-9-19)18-24(30)23(25(31)32-27)17-26(2,3)16-20-6-5-7-22(29)15-20/h5-11,15,30H,4,12-14,16-18,29H2,1-3H3.
What are the key properties of 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one has a molecular weight of 439.57 g/mol, XLogP of 6.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 67698324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).