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3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile

C31H28ClFN2O3 — CID 175413603

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile
SMILESCCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3F)c2OC)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C31H28ClFN2O3/c1-3-35-18-24-15-27(32)30(16-29(24)37-19-22-9-6-8-21(14-22)17-34)38-20-23-10-7-12-26(31(23)36-2)25-11-4-5-13-28(25)33/h4-16,35H,3,18-20H2,1-2H3
InChIKeyIBRXZRJZXOHILJ-UHFFFAOYSA-N
MW531.03 g/mol
LogP7.29
Rot. Bonds11

About 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile

3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile (PubChem CID 175413603) has the molecular formula C31H28ClFN2O3 and a molecular weight of 531.03 g/mol. Its IUPAC name is 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile
PubChem CID175413603
Molecular FormulaC31H28ClFN2O3
Molecular Weight531.03 g/mol
Exact Mass530.18
IUPAC Name3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile
SMILESCCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3F)c2OC)cc1OCc1cccc(C#N)c1
InChIInChI=1S/C31H28ClFN2O3/c1-3-35-18-24-15-27(32)30(16-29(24)37-19-22-9-6-8-21(14-22)17-34)38-20-23-10-7-12-26(31(23)36-2)25-11-4-5-13-28(25)33/h4-16,35H,3,18-20H2,1-2H3
InChIKeyIBRXZRJZXOHILJ-UHFFFAOYSA-N
XLogP7.29
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.03
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile?
The IUPAC name of 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile (CID 175413603) is 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile?
The canonical SMILES for 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile is CCNCc1cc(Cl)c(OCc2cccc(-c3ccccc3F)c2OC)cc1OCc1cccc(C#N)c1.
What is the InChIKey of 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile?
The InChIKey is IBRXZRJZXOHILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN2O3/c1-3-35-18-24-15-27(32)30(16-29(24)37-19-22-9-6-8-21(14-22)17-34)38-20-23-10-7-12-26(31(23)36-2)25-11-4-5-13-28(25)33/h4-16,35H,3,18-20H2,1-2H3.
What are the key properties of 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile?
3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile has a molecular weight of 531.03 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-2-(ethylaminomethyl)-5-[[3-(2-fluorophenyl)-2-methoxyphenyl]methoxy]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 175413603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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