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

C24H24Cl2N2O3S — CID 146521696

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSc1nc(C)c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)o1
InChIInChI=1S/C24H24Cl2N2O3S/c1-15-21(31-23(28-15)32-4)14-30-19-7-5-17(6-8-19)24(2,3)18-11-16(13-27)22(20(26)12-18)29-10-9-25/h5-8,11-12H,9-10,14H2,1-4H3
InChIKeyHPDVKFBBNOPEBU-UHFFFAOYSA-N
MW491.44 g/mol
LogP6.75
Rot. Bonds9

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 146521696) has the molecular formula C24H24Cl2N2O3S and a molecular weight of 491.44 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-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-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID146521696
Molecular FormulaC24H24Cl2N2O3S
Molecular Weight491.44 g/mol
Exact Mass490.09
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSc1nc(C)c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)o1
InChIInChI=1S/C24H24Cl2N2O3S/c1-15-21(31-23(28-15)32-4)14-30-19-7-5-17(6-8-19)24(2,3)18-11-16(13-27)22(20(26)12-18)29-10-9-25/h5-8,11-12H,9-10,14H2,1-4H3
InChIKeyHPDVKFBBNOPEBU-UHFFFAOYSA-N
XLogP6.75
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.44
LogP ≤ 56.75
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 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-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-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 146521696) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-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-methylsulfanyl-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-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CSc1nc(C)c(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)o1.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is HPDVKFBBNOPEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2N2O3S/c1-15-21(31-23(28-15)32-4)14-30-19-7-5-17(6-8-19)24(2,3)18-11-16(13-27)22(20(26)12-18)29-10-9-25/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-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 491.44 g/mol, XLogP of 6.75, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-methyl-2-methylsulfanyl-1,3-oxazol-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 146521696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).