3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C22H19Cl3N2O3 — CID 146520569

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2cnc(Cl)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C22H19Cl3N2O3/c1-22(2,16-9-14(11-26)20(19(24)10-16)28-8-7-23)15-3-5-17(6-4-15)29-13-18-12-27-21(25)30-18/h3-6,9-10,12H,7-8,13H2,1-2H3
InChIKeySDJCDBPBBCCDHP-UHFFFAOYSA-N
MW465.76 g/mol
LogP6.38
Rot. Bonds8

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146520569) has the molecular formula C22H19Cl3N2O3 and a molecular weight of 465.76 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146520569
Molecular FormulaC22H19Cl3N2O3
Molecular Weight465.76 g/mol
Exact Mass464.05
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2cnc(Cl)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C22H19Cl3N2O3/c1-22(2,16-9-14(11-26)20(19(24)10-16)28-8-7-23)15-3-5-17(6-4-15)29-13-18-12-27-21(25)30-18/h3-6,9-10,12H,7-8,13H2,1-2H3
InChIKeySDJCDBPBBCCDHP-UHFFFAOYSA-N
XLogP6.38
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.76
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146520569) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2cnc(Cl)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is SDJCDBPBBCCDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3N2O3/c1-22(2,16-9-14(11-26)20(19(24)10-16)28-8-7-23)15-3-5-17(6-4-15)29-13-18-12-27-21(25)30-18/h3-6,9-10,12H,7-8,13H2,1-2H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 465.76 g/mol, XLogP of 6.38, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-chloro-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146520569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).