3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

C24H16Cl2FN3O3 — CID 69175214

IUPAC3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(C)c1
InChIInChI=1S/C24H16Cl2FN3O3/c1-13-7-17(31-2)4-5-19(13)24-30-29-21(33-24)10-15-3-6-20(26)23(22(15)27)32-18-9-14(12-28)8-16(25)11-18/h3-9,11H,10H2,1-2H3
InChIKeyXBVMNDHAWLKOJN-UHFFFAOYSA-N
MW484.31 g/mol
LogP6.75
Rot. Bonds6

About 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (PubChem CID 69175214) has the molecular formula C24H16Cl2FN3O3 and a molecular weight of 484.31 g/mol. Its IUPAC name is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
PubChem CID69175214
Molecular FormulaC24H16Cl2FN3O3
Molecular Weight484.31 g/mol
Exact Mass483.06
IUPAC Name3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
SMILESCOc1ccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(C)c1
InChIInChI=1S/C24H16Cl2FN3O3/c1-13-7-17(31-2)4-5-19(13)24-30-29-21(33-24)10-15-3-6-20(26)23(22(15)27)32-18-9-14(12-28)8-16(25)11-18/h3-9,11H,10H2,1-2H3
InChIKeyXBVMNDHAWLKOJN-UHFFFAOYSA-N
XLogP6.75
TPSA81.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.31
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methyl-3-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25129004
3-[3-[[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-chloro-2-fluorophenoxy]-5-chlorobenzonitrile
CID 25153226
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-fluoro-3-hydroxyphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25151807
3-chloro-5-[6-chloro-3-[[5-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 87723774
3-chloro-5-[6-chloro-3-[[5-(5-chloro-2-methylsulfanyl-4-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175705
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-[hydroxy(oxido)amino]-2-methylphenyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 163591325
CID 89219624
CID 89219624
3-chloro-5-[6-chloro-3-[[5-(3,5-dichloro-2-pyridinyl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69175553
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(2-methyl-1,6-naphthyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25130742
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[2-methyl-5-(trifluoromethyl)-1,3-oxazol-4-yl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 87723641
3-chloro-5-[6-chloro-2-fluoro-3-[[5-[5-methyl-2-(2-methylsulfonylethylamino)-4-pyridinyl]-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile
CID 25131391
3-chloro-5-[6-chloro-3-[[5-(5-ethyl-4-methyl-1H-pyrazol-3-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-fluorophenoxy]benzonitrile
CID 69174673

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile (CID 69175214) is 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is COc1ccc(-c2nnc(Cc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3F)o2)c(C)c1.
What is the InChIKey of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
The InChIKey is XBVMNDHAWLKOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16Cl2FN3O3/c1-13-7-17(31-2)4-5-19(13)24-30-29-21(33-24)10-15-3-6-20(26)23(22(15)27)32-18-9-14(12-28)8-16(25)11-18/h3-9,11H,10H2,1-2H3.
What are the key properties of 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile?
3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile has a molecular weight of 484.31 g/mol, XLogP of 6.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[6-chloro-2-fluoro-3-[[5-(4-methoxy-2-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]phenoxy]benzonitrile is sourced from PubChem (CID 69175214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).