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

C24H24Cl2N2O5S — CID 146484409

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H24Cl2N2O5S/c1-24(2,18-12-16(14-27)22(20(26)13-18)32-11-9-25)17-4-6-19(7-5-17)31-10-8-21-23(28-15-33-21)34(3,29)30/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyAYYNVLSRRQTZBU-UHFFFAOYSA-N
MW523.44 g/mol
LogP5.17
Rot. Bonds10

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146484409) has the molecular formula C24H24Cl2N2O5S and a molecular weight of 523.44 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146484409
Molecular FormulaC24H24Cl2N2O5S
Molecular Weight523.44 g/mol
Exact Mass522.08
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(OCCc2ocnc2S(C)(=O)=O)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
InChIInChI=1S/C24H24Cl2N2O5S/c1-24(2,18-12-16(14-27)22(20(26)13-18)32-11-9-25)17-4-6-19(7-5-17)31-10-8-21-23(28-15-33-21)34(3,29)30/h4-7,12-13,15H,8-11H2,1-3H3
InChIKeyAYYNVLSRRQTZBU-UHFFFAOYSA-N
XLogP5.17
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 55.17
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-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile (CID 146484409) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCCc2ocnc2S(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-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is AYYNVLSRRQTZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5S/c1-24(2,18-12-16(14-27)22(20(26)13-18)32-11-9-25)17-4-6-19(7-5-17)31-10-8-21-23(28-15-33-21)34(3,29)30/h4-7,12-13,15H,8-11H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 523.44 g/mol, XLogP of 5.17, 10 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-[2-(4-methylsulfonyl-1,3-oxazol-5-yl)ethoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146484409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).