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

C32H35F2NO3 — CID 54711544

IUPAC5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)(C)C(C1=C(O)CC(CCc2ccc(F)cc2)(CCc2ccc(F)cc2)OC1=O)c1cccc(N)c1
InChIInChI=1S/C32H35F2NO3/c1-31(2,3)29(23-5-4-6-26(35)19-23)28-27(36)20-32(38-30(28)37,17-15-21-7-11-24(33)12-8-21)18-16-22-9-13-25(34)14-10-22/h4-14,19,29,36H,15-18,20,35H2,1-3H3
InChIKeyKMORBVODESFOPI-UHFFFAOYSA-N
MW519.63 g/mol
LogP7.44
Rot. Bonds8

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

5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one (PubChem CID 54711544) has the molecular formula C32H35F2NO3 and a molecular weight of 519.63 g/mol. Its IUPAC name is 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one.

Molecular Properties

Compound Name5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one
PubChem CID54711544
Molecular FormulaC32H35F2NO3
Molecular Weight519.63 g/mol
Exact Mass519.26
IUPAC Name5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one
SMILESCC(C)(C)C(C1=C(O)CC(CCc2ccc(F)cc2)(CCc2ccc(F)cc2)OC1=O)c1cccc(N)c1
InChIInChI=1S/C32H35F2NO3/c1-31(2,3)29(23-5-4-6-26(35)19-23)28-27(36)20-32(38-30(28)37,17-15-21-7-11-24(33)12-8-21)18-16-22-9-13-25(34)14-10-22/h4-14,19,29,36H,15-18,20,35H2,1-3H3
InChIKeyKMORBVODESFOPI-UHFFFAOYSA-N
XLogP7.44
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 57.44
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-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The IUPAC name of 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one (CID 54711544) is 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one.
What is the SMILES notation for 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The canonical SMILES for 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one is CC(C)(C)C(C1=C(O)CC(CCc2ccc(F)cc2)(CCc2ccc(F)cc2)OC1=O)c1cccc(N)c1.
What is the InChIKey of 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
The InChIKey is KMORBVODESFOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F2NO3/c1-31(2,3)29(23-5-4-6-26(35)19-23)28-27(36)20-32(38-30(28)37,17-15-21-7-11-24(33)12-8-21)18-16-22-9-13-25(34)14-10-22/h4-14,19,29,36H,15-18,20,35H2,1-3H3.
What are the key properties of 5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one?
5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one has a molecular weight of 519.63 g/mol, XLogP of 7.44, 8 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-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one is sourced from PubChem (CID 54711544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).