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

C27H34FNO3 — CID 54711649

IUPAC5-[1-(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(C(c2cccc(N)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C27H34FNO3/c1-5-14-27(15-13-18-9-11-20(28)12-10-18)17-22(30)23(25(31)32-27)24(26(2,3)4)19-7-6-8-21(29)16-19/h6-12,16,24,30H,5,13-15,17,29H2,1-4H3
InChIKeyBUUQFTZZPZLYAM-UHFFFAOYSA-N
MW439.57 g/mol
LogP6.47
Rot. Bonds7

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

5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one (PubChem CID 54711649) has the molecular formula C27H34FNO3 and a molecular weight of 439.57 g/mol. Its IUPAC name is 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one.

Molecular Properties

Compound Name5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
PubChem CID54711649
Molecular FormulaC27H34FNO3
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name5-[1-(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(C(c2cccc(N)c2)C(C)(C)C)C(=O)O1
InChIInChI=1S/C27H34FNO3/c1-5-14-27(15-13-18-9-11-20(28)12-10-18)17-22(30)23(25(31)32-27)24(26(2,3)4)19-7-6-8-21(29)16-19/h6-12,16,24,30H,5,13-15,17,29H2,1-4H3
InChIKeyBUUQFTZZPZLYAM-UHFFFAOYSA-N
XLogP6.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The IUPAC name of 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one (CID 54711649) is 5-[1-(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-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The canonical SMILES for 5-[1-(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(C(c2cccc(N)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
The InChIKey is BUUQFTZZPZLYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FNO3/c1-5-14-27(15-13-18-9-11-20(28)12-10-18)17-22(30)23(25(31)32-27)24(26(2,3)4)19-7-6-8-21(29)16-19/h6-12,16,24,30H,5,13-15,17,29H2,1-4H3.
What are the key properties of 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one?
5-[1-(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 6.47, 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)-2,2-dimethylpropyl]-2-[2-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one is sourced from PubChem (CID 54711649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).