3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione

C32H35F2NO3 — CID 91314340

IUPAC3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione
SMILESCC(C)(C)C(c1cccc(N)c1)C1C(=O)CC(CCc2ccc(F)cc2)(CCc2ccc(F)cc2)OC1=O
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/h4-14,19,28-29H,15-18,20,35H2,1-3H3
InChIKeyARDUQDLDDARHIM-UHFFFAOYSA-N
MW519.63 g/mol
LogP6.81
Rot. Bonds8

About 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione

3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione (PubChem CID 91314340) has the molecular formula C32H35F2NO3 and a molecular weight of 519.63 g/mol. Its IUPAC name is 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione.

Molecular Properties

Compound Name3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione
PubChem CID91314340
Molecular FormulaC32H35F2NO3
Molecular Weight519.63 g/mol
Exact Mass519.26
IUPAC Name3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione
SMILESCC(C)(C)C(c1cccc(N)c1)C1C(=O)CC(CCc2ccc(F)cc2)(CCc2ccc(F)cc2)OC1=O
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/h4-14,19,28-29H,15-18,20,35H2,1-3H3
InChIKeyARDUQDLDDARHIM-UHFFFAOYSA-N
XLogP6.81
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.63
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione with MolForge

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Related Compounds

N-[3-[[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 53772999
N-[3-[1-(2,4-dioxo-6,6-dipropyloxan-3-yl)propyl]phenyl]-4-fluorobenzenesulfonamide
CID 54076020
N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 54252868
3-[1-(3-Aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione
CID 54427293
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]-2,2-dimethylpropyl]phenyl]-4-fluorobenzenesulfonamide
CID 54434755
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-fluorobenzenesulfonamide
CID 54550011
5-[1-(3-aminophenyl)-2,2-dimethylpropyl]-2,2-bis[2-(4-fluorophenyl)ethyl]-4-hydroxy-3H-pyran-6-one
CID 54711544
N-[3-[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]propyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 91238097
(6R)-3-[(1S)-1-(3-aminophenyl)propyl]-6-(2-phenylethyl)-6-propyloxane-2,4-dione
CID 29919824
3-[1-(3-Aminophenyl)-2,2-dimethylpropyl]-6-(2-phenylethyl)-6-propyloxane-2,4-dione
CID 53688788
3-[1-[3-(Dibenzylamino)phenyl]propyl]-6,6-dipropyloxane-2,4-dione
CID 53710763
[3-[1-[2,4-Dioxo-6,6-bis(2-phenylethyl)oxan-3-yl]propyl]phenyl]carbamic acid
CID 53961137

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione?
The IUPAC name of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione (CID 91314340) is 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione.
What is the SMILES notation for 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione?
The canonical SMILES for 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione is CC(C)(C)C(c1cccc(N)c1)C1C(=O)CC(CCc2ccc(F)cc2)(CCc2ccc(F)cc2)OC1=O.
What is the InChIKey of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione?
The InChIKey is ARDUQDLDDARHIM-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/h4-14,19,28-29H,15-18,20,35H2,1-3H3.
What are the key properties of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione?
3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione has a molecular weight of 519.63 g/mol, XLogP of 6.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6,6-bis[2-(4-fluorophenyl)ethyl]oxane-2,4-dione is sourced from PubChem (CID 91314340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).