(2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one

C28H32FNO2 — CID 138667439

IUPAC(2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C28H32FNO2/c1-20(2)19-27(26-8-6-5-7-25(26)21-9-13-23(29)14-10-21)28(31)22-11-15-24(16-12-22)32-18-17-30(3)4/h5-16,20,27H,17-19H2,1-4H3/t27-/m0/s1
InChIKeyLSDQLQMZMSQVNA-MHZLTWQESA-N
MW433.57 g/mol
LogP6.45
Rot. Bonds10

About (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one

(2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one (PubChem CID 138667439) has the molecular formula C28H32FNO2 and a molecular weight of 433.57 g/mol. Its IUPAC name is (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one.

Molecular Properties

Compound Name(2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one
PubChem CID138667439
Molecular FormulaC28H32FNO2
Molecular Weight433.57 g/mol
Exact Mass433.24
IUPAC Name(2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one
SMILESCC(C)C[C@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C28H32FNO2/c1-20(2)19-27(26-8-6-5-7-25(26)21-9-13-23(29)14-10-21)28(31)22-11-15-24(16-12-22)32-18-17-30(3)4/h5-16,20,27H,17-19H2,1-4H3/t27-/m0/s1
InChIKeyLSDQLQMZMSQVNA-MHZLTWQESA-N
XLogP6.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.57
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one
CID 138667876
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-fluorophenyl]propan-1-one
CID 174427298
2-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
CID 141367169
methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
CID 69037624
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentan-1-one
CID 138635015
(2R)-2-amino-N-[2-(4-fluorophenoxy)ethyl]-N-methylpropanamide
CID 54995498
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
5-[4-[2-(dimethylamino)ethoxy]phenyl]-5-(4-fluorophenyl)-4-phenylpent-4-en-1-ol
CID 176731784
5-[2-(4-fluorophenyl)phenyl]-N,N-dimethylhexan-1-amine
CID 143558185
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(3-methylphenyl)phenyl]ethanone
CID 158895145

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one?
The IUPAC name of (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one (CID 138667439) is (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one.
What is the SMILES notation for (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one?
The canonical SMILES for (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one is CC(C)C[C@H](C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1-c1ccc(F)cc1.
What is the InChIKey of (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one?
The InChIKey is LSDQLQMZMSQVNA-MHZLTWQESA-N. The full InChI is InChI=1S/C28H32FNO2/c1-20(2)19-27(26-8-6-5-7-25(26)21-9-13-23(29)14-10-21)28(31)22-11-15-24(16-12-22)32-18-17-30(3)4/h5-16,20,27H,17-19H2,1-4H3/t27-/m0/s1.
What are the key properties of (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one?
(2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one has a molecular weight of 433.57 g/mol, XLogP of 6.45, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one is sourced from PubChem (CID 138667439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).