3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile

C22H16Cl2N4O3 — CID 44550963

IUPAC3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile
SMILESCN(C)c1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)noc2n1
InChIInChI=1S/C22H16Cl2N4O3/c1-28(2)21-6-4-17-19(27-31-22(17)26-21)12-29-15-3-5-18(24)20(10-15)30-16-8-13(11-25)7-14(23)9-16/h3-10H,12H2,1-2H3
InChIKeyIIKFVKFZXCKTPW-UHFFFAOYSA-N
MW455.30 g/mol
LogP5.84
Rot. Bonds6

About 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile

3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile (PubChem CID 44550963) has the molecular formula C22H16Cl2N4O3 and a molecular weight of 455.30 g/mol. Its IUPAC name is 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile
PubChem CID44550963
Molecular FormulaC22H16Cl2N4O3
Molecular Weight455.30 g/mol
Exact Mass454.06
IUPAC Name3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile
SMILESCN(C)c1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)noc2n1
InChIInChI=1S/C22H16Cl2N4O3/c1-28(2)21-6-4-17-19(27-31-22(17)26-21)12-29-15-3-5-18(24)20(10-15)30-16-8-13(11-25)7-14(23)9-16/h3-10H,12H2,1-2H3
InChIKeyIIKFVKFZXCKTPW-UHFFFAOYSA-N
XLogP5.84
TPSA84.41 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile with MolForge

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Related Compounds

3-chloro-5-[2-chloro-5-[(6-morpholin-4-yl-[1,2]oxazolo[5,4-b]pyridin-3-yl)methoxy]phenoxy]benzonitrile
CID 44550965
3-chloro-5-[2-chloro-5-[(4-methyl-5-oxo-1H-1,2,4-triazol-3-yl)methoxy]phenoxy]benzonitrile
CID 25028003
3-chloro-5-[2-chloro-5-[[4-chloro-3-[4-(2H-tetrazol-5-yl)phenyl]-1H-pyrazol-5-yl]methoxy]phenoxy]benzonitrile
CID 56676651
3-chloro-5-[2,3-dimethyl-4-(2-oxoethyl)phenoxy]benzonitrile
CID 89267976
3-chloro-5-[3-chloro-5-[[3-methyl-4-(trifluoromethoxy)-2-pyridinyl]methoxy]phenoxy]benzonitrile
CID 71214549
3-[[2-(bromomethyl)-5-chloro-4-pyridinyl]oxy]-5-chlorobenzonitrile
CID 59529751
3-chloro-5-[6-chloro-3-[[5-(3-chlorothiophen-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-2-methylphenoxy]benzonitrile
CID 71044382
3-chloro-5-(6-chloro-2-fluoro-3-methylphenoxy)benzonitrile
CID 59451640
3-chloro-5-[1-[(4-methoxyphenyl)methyl]-4-methyl-6-oxopyrimidin-5-yl]oxybenzonitrile
CID 121355292
4-[(4-chloro-3-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481523
N-[[4-chloro-3-(3-chloro-5-cyanophenoxy)phenyl]methyl]-2,4-dimethoxybenzamide
CID 59451502
2-[3-(3-chloro-5-cyanophenoxy)-4-methylphenyl]acetyl chloride
CID 21079734

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile?
The IUPAC name of 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile (CID 44550963) is 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile.
What is the SMILES notation for 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile?
The canonical SMILES for 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile is CN(C)c1ccc2c(COc3ccc(Cl)c(Oc4cc(Cl)cc(C#N)c4)c3)noc2n1.
What is the InChIKey of 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile?
The InChIKey is IIKFVKFZXCKTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2N4O3/c1-28(2)21-6-4-17-19(27-31-22(17)26-21)12-29-15-3-5-18(24)20(10-15)30-16-8-13(11-25)7-14(23)9-16/h3-10H,12H2,1-2H3.
What are the key properties of 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile?
3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile has a molecular weight of 455.30 g/mol, XLogP of 5.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[2-chloro-5-[[6-(dimethylamino)-[1,2]oxazolo[5,4-b]pyridin-3-yl]methoxy]phenoxy]benzonitrile is sourced from PubChem (CID 44550963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).