3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile

C26H30Cl2N2O2S — CID 166090905

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSN1CCC2(COc3ccc(C(C)(C)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)CC1C2
InChIInChI=1S/C26H30Cl2N2O2S/c1-25(2,20-12-18(16-29)24(23(28)13-20)31-11-9-27)19-4-6-22(7-5-19)32-17-26-8-10-30(33-3)21(14-26)15-26/h4-7,12-13,21H,8-11,14-15,17H2,1-3H3
InChIKeyZPOFUFYPQZLKEP-UHFFFAOYSA-N
MW505.51 g/mol
LogP6.67
Rot. Bonds9

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 166090905) has the molecular formula C26H30Cl2N2O2S and a molecular weight of 505.51 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
PubChem CID166090905
Molecular FormulaC26H30Cl2N2O2S
Molecular Weight505.51 g/mol
Exact Mass504.14
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile
SMILESCSN1CCC2(COc3ccc(C(C)(C)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)CC1C2
InChIInChI=1S/C26H30Cl2N2O2S/c1-25(2,20-12-18(16-29)24(23(28)13-20)31-11-9-27)19-4-6-22(7-5-19)32-17-26-8-10-30(33-3)21(14-26)15-26/h4-7,12-13,21H,8-11,14-15,17H2,1-3H3
InChIKeyZPOFUFYPQZLKEP-UHFFFAOYSA-N
XLogP6.67
TPSA45.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', '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-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 166090905) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is CSN1CCC2(COc3ccc(C(C)(C)c4cc(Cl)c(OCCCl)c(C#N)c4)cc3)CC1C2.
What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
The InChIKey is ZPOFUFYPQZLKEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30Cl2N2O2S/c1-25(2,20-12-18(16-29)24(23(28)13-20)31-11-9-27)19-4-6-22(7-5-19)32-17-26-8-10-30(33-3)21(14-26)15-26/h4-7,12-13,21H,8-11,14-15,17H2,1-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 505.51 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(2-methylsulfanyl-2-azabicyclo[3.1.1]heptan-5-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 166090905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).