5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one

C24H28FNO3 — CID 59928575

IUPAC5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(C(C)c2cccc(N)c2)C(=O)O1
InChIInChI=1S/C24H28FNO3/c1-3-12-24(13-11-17-7-9-19(25)10-8-17)15-21(27)22(23(28)29-24)16(2)18-5-4-6-20(26)14-18/h4-10,14,16,27H,3,11-13,15,26H2,1-2H3
InChIKeyRJFIYPZXFBDDJY-UHFFFAOYSA-N
MW397.49 g/mol
LogP5.44
Rot. Bonds7

About 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one

5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one (PubChem CID 59928575) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
PubChem CID59928575
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
SMILESCCCC1(CCc2ccc(F)cc2)CC(O)=C(C(C)c2cccc(N)c2)C(=O)O1
InChIInChI=1S/C24H28FNO3/c1-3-12-24(13-11-17-7-9-19(25)10-8-17)15-21(27)22(23(28)29-24)16(2)18-5-4-6-20(26)14-18/h4-10,14,16,27H,3,11-13,15,26H2,1-2H3
InChIKeyRJFIYPZXFBDDJY-UHFFFAOYSA-N
XLogP5.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
CID 67698324
benzyl N-[3-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]ethyl]phenyl]carbamate
CID 59928487
(2S)-5-[(1R)-1-[3-(dibenzylamino)phenyl]propyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one
CID 59928452
4-fluoro-N-[4-[1-[4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]benzenesulfonamide
CID 67676010
N-[3-[1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]propyl]phenyl]methanesulfonamide
CID 59928682
5-cyano-N-[3-[(1S)-1-[2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-6-oxo-2-propyl-3H-pyran-5-yl]propyl]phenyl]pyridine-2-sulfonamide
CID 70221348
N-[3-[(1R)-1-[(2R)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]methanesulfonamide
CID 59928613
(2S)-5-[(1S)-1-(3-aminophenyl)-2,2-dimethylpropyl]-4-hydroxy-2-(2-phenylethyl)-2-propyl-3H-pyran-6-one;5-cyano-2-[3-[(1S)-1-[(2S)-4-hydroxy-6-oxo-2-(2-phenylethyl)-2-propyl-3H-pyran-5-yl]-2,2-dimethylpropyl]phenyl]sulfinamoyloxypyridine
CID 159154287
4-hydroxy-2-(2-methylpropyl)-5-(1-phenylpropyl)-2-propyl-3H-pyran-6-one
CID 142653653
3-[1-(3-aminophenyl)propyl]-4-hydroxy-5,5-dipropylfuran-2-one
CID 54691208
(4-fluorophenyl)methyl 2-(3-aminophenyl)propanoate
CID 106592381
(2S)-5-(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl-4-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-propyl-3H-pyran-6-one
CID 100971234

Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one (CID 59928575) is 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one.
What is the SMILES notation for 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one is CCCC1(CCc2ccc(F)cc2)CC(O)=C(C(C)c2cccc(N)c2)C(=O)O1.
What is the InChIKey of 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The InChIKey is RJFIYPZXFBDDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-3-12-24(13-11-17-7-9-19(25)10-8-17)15-21(27)22(23(28)29-24)16(2)18-5-4-6-20(26)14-18/h4-10,14,16,27H,3,11-13,15,26H2,1-2H3.
What are the key properties of 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one has a molecular weight of 397.49 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(3-aminophenyl)ethyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 59928575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).