2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile

C23H18ClF3N2O3 — CID 69028160

IUPAC2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile
SMILESCc1cccnc1-c1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)c(C#N)c1
InChIInChI=1S/C23H18ClF3N2O3/c1-15-4-2-9-29-22(15)16-5-7-20(17(12-16)14-28)30-10-3-11-31-21-8-6-18(13-19(21)24)32-23(25,26)27/h2,4-9,12-13H,3,10-11H2,1H3
InChIKeyUDMJCWWEEPDBEY-UHFFFAOYSA-N
MW462.86 g/mol
LogP6.33
Rot. Bonds8

About 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile

2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile (PubChem CID 69028160) has the molecular formula C23H18ClF3N2O3 and a molecular weight of 462.86 g/mol. Its IUPAC name is 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile.

Molecular Properties

Compound Name2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile
PubChem CID69028160
Molecular FormulaC23H18ClF3N2O3
Molecular Weight462.86 g/mol
Exact Mass462.10
IUPAC Name2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile
SMILESCc1cccnc1-c1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)c(C#N)c1
InChIInChI=1S/C23H18ClF3N2O3/c1-15-4-2-9-29-22(15)16-5-7-20(17(12-16)14-28)30-10-3-11-31-21-8-6-18(13-19(21)24)32-23(25,26)27/h2,4-9,12-13H,3,10-11H2,1H3
InChIKeyUDMJCWWEEPDBEY-UHFFFAOYSA-N
XLogP6.33
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.86
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile?
The IUPAC name of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile (CID 69028160) is 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile.
What is the SMILES notation for 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile?
The canonical SMILES for 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile is Cc1cccnc1-c1ccc(OCCCOc2ccc(OC(F)(F)F)cc2Cl)c(C#N)c1.
What is the InChIKey of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile?
The InChIKey is UDMJCWWEEPDBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O3/c1-15-4-2-9-29-22(15)16-5-7-20(17(12-16)14-28)30-10-3-11-31-21-8-6-18(13-19(21)24)32-23(25,26)27/h2,4-9,12-13H,3,10-11H2,1H3.
What are the key properties of 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile?
2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile has a molecular weight of 462.86 g/mol, XLogP of 6.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-chloro-4-(trifluoromethoxy)phenoxy]propoxy]-5-(3-methyl-2-pyridinyl)benzonitrile is sourced from PubChem (CID 69028160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).