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

C24H24Cl2N2O5S — CID 146520816

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCc1nc(S(C)(=O)=O)oc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C24H24Cl2N2O5S/c1-15-21(33-23(28-15)34(4,29)30)14-32-19-7-5-17(6-8-19)24(2,3)18-11-16(13-27)22(20(26)12-18)31-10-9-25/h5-8,11-12H,9-10,14H2,1-4H3
InChIKeyMNRKKEVTGLKQTD-UHFFFAOYSA-N
MW523.44 g/mol
LogP5.43
Rot. Bonds9

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146520816) 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-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146520816
Molecular FormulaC24H24Cl2N2O5S
Molecular Weight523.44 g/mol
Exact Mass522.08
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCc1nc(S(C)(=O)=O)oc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C24H24Cl2N2O5S/c1-15-21(33-23(28-15)34(4,29)30)14-32-19-7-5-17(6-8-19)24(2,3)18-11-16(13-27)22(20(26)12-18)31-10-9-25/h5-8,11-12H,9-10,14H2,1-4H3
InChIKeyMNRKKEVTGLKQTD-UHFFFAOYSA-N
XLogP5.43
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.44
LogP ≤ 55.43
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-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146520816) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-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-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is Cc1nc(S(C)(=O)=O)oc1COc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is MNRKKEVTGLKQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O5S/c1-15-21(33-23(28-15)34(4,29)30)14-32-19-7-5-17(6-8-19)24(2,3)18-11-16(13-27)22(20(26)12-18)31-10-9-25/h5-8,11-12H,9-10,14H2,1-4H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 523.44 g/mol, XLogP of 5.43, 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-[(4-methyl-2-methylsulfonyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146520816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).