5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile

C23H19Cl2N3O3 — CID 146520565

IUPAC5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile
SMILESCC(C)(c1ccc(OCc2cnc(C#N)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H19Cl2N3O3/c1-23(2,17-9-15(11-26)22(20(25)10-17)29-8-7-24)16-3-5-18(6-4-16)30-14-19-13-28-21(12-27)31-19/h3-6,9-10,13H,7-8,14H2,1-2H3
InChIKeyJXVWHYKRAKMYAA-UHFFFAOYSA-N
MW456.33 g/mol
LogP5.59
Rot. Bonds8

About 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile

5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile (PubChem CID 146520565) has the molecular formula C23H19Cl2N3O3 and a molecular weight of 456.33 g/mol. Its IUPAC name is 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile.

Molecular Properties

Compound Name5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile
PubChem CID146520565
Molecular FormulaC23H19Cl2N3O3
Molecular Weight456.33 g/mol
Exact Mass455.08
IUPAC Name5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile
SMILESCC(C)(c1ccc(OCc2cnc(C#N)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H19Cl2N3O3/c1-23(2,17-9-15(11-26)22(20(25)10-17)29-8-7-24)16-3-5-18(6-4-16)30-14-19-13-28-21(12-27)31-19/h3-6,9-10,13H,7-8,14H2,1-2H3
InChIKeyJXVWHYKRAKMYAA-UHFFFAOYSA-N
XLogP5.59
TPSA92.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.33
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile?
The IUPAC name of 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile (CID 146520565) is 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile.
What is the SMILES notation for 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile?
The canonical SMILES for 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile is CC(C)(c1ccc(OCc2cnc(C#N)o2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile?
The InChIKey is JXVWHYKRAKMYAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N3O3/c1-23(2,17-9-15(11-26)22(20(25)10-17)29-8-7-24)16-3-5-18(6-4-16)30-14-19-13-28-21(12-27)31-19/h3-6,9-10,13H,7-8,14H2,1-2H3.
What are the key properties of 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile?
5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile has a molecular weight of 456.33 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[2-[3-chloro-4-(2-chloroethoxy)-5-cyanophenyl]propan-2-yl]phenoxy]methyl]-1,3-oxazole-2-carbonitrile is sourced from PubChem (CID 146520565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).