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

C23H22Cl2N2O5S — CID 146520830

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ncoc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H22Cl2N2O5S/c1-23(2,17-10-15(12-26)21(19(25)11-17)30-9-8-24)16-4-6-18(7-5-16)31-13-20-22(32-14-27-20)33(3,28)29/h4-7,10-11,14H,8-9,13H2,1-3H3
InChIKeyYVIMBCUUPLXRHA-UHFFFAOYSA-N
MW509.41 g/mol
LogP5.13
Rot. Bonds9

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146520830) has the molecular formula C23H22Cl2N2O5S and a molecular weight of 509.41 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146520830
Molecular FormulaC23H22Cl2N2O5S
Molecular Weight509.41 g/mol
Exact Mass508.06
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCc2ncoc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C23H22Cl2N2O5S/c1-23(2,17-10-15(12-26)21(19(25)11-17)30-9-8-24)16-4-6-18(7-5-16)31-13-20-22(32-14-27-20)33(3,28)29/h4-7,10-11,14H,8-9,13H2,1-3H3
InChIKeyYVIMBCUUPLXRHA-UHFFFAOYSA-N
XLogP5.13
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.41
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146520830) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCc2ncoc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is YVIMBCUUPLXRHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N2O5S/c1-23(2,17-10-15(12-26)21(19(25)11-17)30-9-8-24)16-4-6-18(7-5-16)31-13-20-22(32-14-27-20)33(3,28)29/h4-7,10-11,14H,8-9,13H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 509.41 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(5-methylsulfonyl-1,3-oxazol-4-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146520830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).