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

C27H30FNO2 — CID 138667876

IUPAC1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one
SMILESCCCC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C27H30FNO2/c1-4-7-26(25-9-6-5-8-24(25)20-10-14-22(28)15-11-20)27(30)21-12-16-23(17-13-21)31-19-18-29(2)3/h5-6,8-17,26H,4,7,18-19H2,1-3H3
InChIKeyZYBLMSMNDXLDEJ-UHFFFAOYSA-N
MW419.54 g/mol
LogP6.20
Rot. Bonds10

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

1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one (PubChem CID 138667876) has the molecular formula C27H30FNO2 and a molecular weight of 419.54 g/mol. Its IUPAC name is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one
PubChem CID138667876
Molecular FormulaC27H30FNO2
Molecular Weight419.54 g/mol
Exact Mass419.23
IUPAC Name1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one
SMILESCCCC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1-c1ccc(F)cc1
InChIInChI=1S/C27H30FNO2/c1-4-7-26(25-9-6-5-8-24(25)20-10-14-22(28)15-11-20)27(30)21-12-16-23(17-13-21)31-19-18-29(2)3/h5-6,8-17,26H,4,7,18-19H2,1-3H3
InChIKeyZYBLMSMNDXLDEJ-UHFFFAOYSA-N
XLogP6.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.54
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]-4-methylpentan-1-one
CID 138667439
2-(2-bromophenyl)-1-[4-(2-chloroethoxy)phenyl]pentan-1-one
CID 138668806
1-[2-[4-[2-(dimethylamino)ethoxy]phenyl]-5-fluorophenyl]propan-1-one
CID 174427298
2-[4-[2-(dimethylamino)ethoxy]phenyl]benzamide
CID 141367169
2-[4-[(E)-1,2-bis(4-fluorophenyl)but-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 67476766
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(3-methylphenyl)phenyl]ethanone
CID 158895145
methyl 3-[2-(dimethylamino)ethoxy]-4-(4-fluorophenyl)benzoate
CID 69037624
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
3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoic acid
CID 55007792
1-[4-[2-(dimethylamino)ethoxy]phenyl]-4-methylpentan-1-one
CID 138635015

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one?
The IUPAC name of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one (CID 138667876) is 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one.
What is the SMILES notation for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one?
The canonical SMILES for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one is CCCC(C(=O)c1ccc(OCCN(C)C)cc1)c1ccccc1-c1ccc(F)cc1.
What is the InChIKey of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one?
The InChIKey is ZYBLMSMNDXLDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2/c1-4-7-26(25-9-6-5-8-24(25)20-10-14-22(28)15-11-20)27(30)21-12-16-23(17-13-21)31-19-18-29(2)3/h5-6,8-17,26H,4,7,18-19H2,1-3H3.
What are the key properties of 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one?
1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one has a molecular weight of 419.54 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-[2-(4-fluorophenyl)phenyl]pentan-1-one is sourced from PubChem (CID 138667876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).