4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile

C20H16Cl2N2O2 — CID 150979017

IUPAC4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C#N)cc1
InChIInChI=1S/C20H16Cl2N2O2/c1-12(2)20-15(11-25-14-8-6-13(10-23)7-9-14)19(24-26-20)18-16(21)4-3-5-17(18)22/h3-9,12H,11H2,1-2H3
InChIKeyLPRUVVHJQCPWRD-UHFFFAOYSA-N
MW387.27 g/mol
LogP6.22
Rot. Bonds5

About 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile

4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile (PubChem CID 150979017) has the molecular formula C20H16Cl2N2O2 and a molecular weight of 387.27 g/mol. Its IUPAC name is 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile.

Molecular Properties

Compound Name4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile
PubChem CID150979017
Molecular FormulaC20H16Cl2N2O2
Molecular Weight387.27 g/mol
Exact Mass386.06
IUPAC Name4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile
SMILESCC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C#N)cc1
InChIInChI=1S/C20H16Cl2N2O2/c1-12(2)20-15(11-25-14-8-6-13(10-23)7-9-14)19(24-26-20)18-16(21)4-3-5-17(18)22/h3-9,12H,11H2,1-2H3
InChIKeyLPRUVVHJQCPWRD-UHFFFAOYSA-N
XLogP6.22
TPSA59.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.27
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile?
The IUPAC name of 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile (CID 150979017) is 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile.
What is the SMILES notation for 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile?
The canonical SMILES for 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile is CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(C#N)cc1.
What is the InChIKey of 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile?
The InChIKey is LPRUVVHJQCPWRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O2/c1-12(2)20-15(11-25-14-8-6-13(10-23)7-9-14)19(24-26-20)18-16(21)4-3-5-17(18)22/h3-9,12H,11H2,1-2H3.
What are the key properties of 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile?
4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile has a molecular weight of 387.27 g/mol, XLogP of 6.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(2,6-dichlorophenyl)-5-propan-2-yl-1,2-oxazol-4-yl]methoxy]benzonitrile is sourced from PubChem (CID 150979017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).