2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine

C23H24ClFN2O2 — CID 68790644

IUPAC2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCOc1ccc(Cc2ccc(OCCN(C)C)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H24ClFN2O2/c1-27(2)11-12-29-21-10-7-16(15-26-21)13-18-8-9-20(28-3)22(23(18)25)17-5-4-6-19(24)14-17/h4-10,14-15H,11-13H2,1-3H3
InChIKeyMJLCNIISARLHBK-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.08
Rot. Bonds8

About 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine

2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine (PubChem CID 68790644) has the molecular formula C23H24ClFN2O2 and a molecular weight of 414.91 g/mol. Its IUPAC name is 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine
PubChem CID68790644
Molecular FormulaC23H24ClFN2O2
Molecular Weight414.91 g/mol
Exact Mass414.15
IUPAC Name2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine
SMILESCOc1ccc(Cc2ccc(OCCN(C)C)nc2)c(F)c1-c1cccc(Cl)c1
InChIInChI=1S/C23H24ClFN2O2/c1-27(2)11-12-29-21-10-7-16(15-26-21)13-18-8-9-20(28-3)22(23(18)25)17-5-4-6-19(24)14-17/h4-10,14-15H,11-13H2,1-3H3
InChIKeyMJLCNIISARLHBK-UHFFFAOYSA-N
XLogP5.08
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine (CID 68790644) is 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine is COc1ccc(Cc2ccc(OCCN(C)C)nc2)c(F)c1-c1cccc(Cl)c1.
What is the InChIKey of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine?
The InChIKey is MJLCNIISARLHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClFN2O2/c1-27(2)11-12-29-21-10-7-16(15-26-21)13-18-8-9-20(28-3)22(23(18)25)17-5-4-6-19(24)14-17/h4-10,14-15H,11-13H2,1-3H3.
What are the key properties of 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine?
2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine has a molecular weight of 414.91 g/mol, XLogP of 5.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[[3-(3-chlorophenyl)-2-fluoro-4-methoxyphenyl]methyl]-2-pyridinyl]oxy]-N,N-dimethylethanamine is sourced from PubChem (CID 68790644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).