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

C27H34FNO3 — CID 54427293

IUPAC3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione
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/h6-12,16,23-24H,5,13-15,17,29H2,1-4H3
InChIKeyWEZXWFOGRHGRGP-UHFFFAOYSA-N
MW439.57 g/mol
LogP5.84
Rot. Bonds7

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

3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione (PubChem CID 54427293) has the molecular formula C27H34FNO3 and a molecular weight of 439.57 g/mol. Its IUPAC name is 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione.

Molecular Properties

Compound Name3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione
PubChem CID54427293
Molecular FormulaC27H34FNO3
Molecular Weight439.57 g/mol
Exact Mass439.25
IUPAC Name3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione
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/h6-12,16,23-24H,5,13-15,17,29H2,1-4H3
InChIKeyWEZXWFOGRHGRGP-UHFFFAOYSA-N
XLogP5.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.57
LogP ≤ 55.84
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'}

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Related Compounds

N-(3-{1-[4-hydroxy-2-oxo-6-(2-phenylethyl)-6-propyl-5,6-dihydro-2H-pyran-3-yl]propyl}phenyl)propane-1-sulfonamide
CID 53806740
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
[3-[1-[5-[2-(4-Fluorophenyl)ethyl]-2,4-dioxo-6-propyloxan-3-yl]propyl]phenyl]carbamic acid
CID 54144006
N-[3-[[1-[2,4-dioxo-6-(2-phenylethyl)-6-propyloxan-3-yl]cyclopropyl]methyl]phenyl]-4-fluorobenzenesulfonamide
CID 54252868
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-(4-fluorophenyl)ethyl]-4-hydroxy-2-propyl-3H-pyran-6-one
CID 54711649
Tert-butyl 1-[(5-amino-2-fluorophenyl)methyl]cyclopropane-1-carboxylate
CID 58136343
Tert-butyl 1-(3-amino-2-fluorobenzyl)cyclopropane-1-carboxylate
CID 58136653
tert-Butyl 1-(3-amino-4-fluorobenzyl)cyclopropanecarboxylate
CID 58136688
tert-butyl (3R)-3-(3-amino-4-fluorophenyl)butanoate
CID 58288302

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione?
The IUPAC name of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione (CID 54427293) is 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione.
What is the SMILES notation for 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione?
The canonical SMILES for 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione is CCCC1(CCc2ccc(F)cc2)CC(=O)C(C(c2cccc(N)c2)C(C)(C)C)C(=O)O1.
What is the InChIKey of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione?
The InChIKey is WEZXWFOGRHGRGP-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/h6-12,16,23-24H,5,13-15,17,29H2,1-4H3.
What are the key properties of 3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione?
3-[1-(3-aminophenyl)-2,2-dimethylpropyl]-6-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione has a molecular weight of 439.57 g/mol, XLogP of 5.84, 7 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-[2-(4-fluorophenyl)ethyl]-6-propyloxane-2,4-dione is sourced from PubChem (CID 54427293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).