4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine

C31H21ClF3NO2 — CID 141002662

IUPAC4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
SMILESCOc1ccc(-c2c(OCc3ccncc3)ccc(-c3ccc(F)c(F)c3)c2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C31H21ClF3NO2/c1-37-23-6-2-20(3-7-23)31-29(38-18-19-12-14-36-15-13-19)11-8-24(21-4-10-27(34)28(35)17-21)30(31)22-5-9-26(33)25(32)16-22/h2-17H,18H2,1H3
InChIKeyLAJWBWUXNSLZPU-UHFFFAOYSA-N
MW531.96 g/mol
LogP8.74
Rot. Bonds7

About 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine

4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine (PubChem CID 141002662) has the molecular formula C31H21ClF3NO2 and a molecular weight of 531.96 g/mol. Its IUPAC name is 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine.

Molecular Properties

Compound Name4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
PubChem CID141002662
Molecular FormulaC31H21ClF3NO2
Molecular Weight531.96 g/mol
Exact Mass531.12
IUPAC Name4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine
SMILESCOc1ccc(-c2c(OCc3ccncc3)ccc(-c3ccc(F)c(F)c3)c2-c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C31H21ClF3NO2/c1-37-23-6-2-20(3-7-23)31-29(38-18-19-12-14-36-15-13-19)11-8-24(21-4-10-27(34)28(35)17-21)30(31)22-5-9-26(33)25(32)16-22/h2-17H,18H2,1H3
InChIKeyLAJWBWUXNSLZPU-UHFFFAOYSA-N
XLogP8.74
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.96
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine with MolForge

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Related Compounds

3-(1-Chloro-7-methoxynaphthalen-2-yl)pyridine
CID 11680597
3-[2-(4-Chloronaphthalen-1-yl)oxyethyl]-1-oxidopyridin-1-ium
CID 154578239
3-(3-(3-Chlorobenzyloxy)-5-methylphenyl)pyridine
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3-[6-(Benzyloxy)-2-naphthyl]pyridine
CID 11702331
4-((2-(3-Methoxyphenethyl)phenoxy)methyl)pyridine
CID 24805442
4-[2-(4-Chloro-phenyl)-2-(5-cyclopentyloxy-2-fluoro-4-methoxy-phenyl)-ethyl]-pyridine
CID 44282255
4-[2-(4-Chloro-phenyl)-2-(3-cyclopentyloxy-2-fluoro-4-methoxy-phenyl)-ethyl]-pyridine
CID 44282270
4-[2-(4-Chloro-phenyl)-2-(3-cyclopentyloxy-4-difluoromethoxy-phenyl)-ethyl]-pyridine
CID 44282738
3-(1-Chloro-8-fluoro-7-methoxynaphthalen-2-yl)pyridine
CID 71818086
3-(1-Chloro-7-methoxynaphthalen-2-yl)-5-fluoropyridine
CID 71818088
7-(3-chlorophenyl)-9-methoxy-4-(pyridin-3-ylmethyl)-3,5-dihydro-2H-1,4-benzoxazepine
CID 122180270
US10155760, Example 39
CID 118429828

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine?
The IUPAC name of 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine (CID 141002662) is 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine.
What is the SMILES notation for 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine?
The canonical SMILES for 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine is COc1ccc(-c2c(OCc3ccncc3)ccc(-c3ccc(F)c(F)c3)c2-c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine?
The InChIKey is LAJWBWUXNSLZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21ClF3NO2/c1-37-23-6-2-20(3-7-23)31-29(38-18-19-12-14-36-15-13-19)11-8-24(21-4-10-27(34)28(35)17-21)30(31)22-5-9-26(33)25(32)16-22/h2-17H,18H2,1H3.
What are the key properties of 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine?
4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine has a molecular weight of 531.96 g/mol, XLogP of 8.74, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-chloro-4-fluorophenyl)-4-(3,4-difluorophenyl)-2-(4-methoxyphenyl)phenoxy]methyl]pyridine is sourced from PubChem (CID 141002662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).