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

C24H20Cl2N2O3 — CID 158742312

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

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 158742312) has the molecular formula C24H20Cl2N2O3 and a molecular weight of 455.34 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 158742312
• Molecular Formula: C24H20Cl2N2O3
• Molecular Weight: 455.34 g/mol
• Exact Mass: 454.09
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: C#Cc1coc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C24H20Cl2N2O3/c1-4-19-14-31-22(28-19)15-30-20-7-5-17(6-8-20)24(2,3)18-11-16(13-27)23(21(26)12-18)29-10-9-25/h1,5-8,11-12,14H,9-10,15H2,2-3H3
• InChIKey: KHNUAPORJMJRRP-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 68.28 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.34
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile (CID 158742312) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is C#Cc1coc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCl)c(C#N)c3)cc2)n1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is KHNUAPORJMJRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O3/c1-4-19-14-31-22(28-19)15-30-20-7-5-17(6-8-20)24(2,3)18-11-16(13-27)23(21(26)12-18)29-10-9-25/h1,5-8,11-12,14H,9-10,15H2,2-3H3.

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 455.34 g/mol, XLogP of 5.70, 8 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-[(4-ethynyl-1,3-oxazol-2-yl)methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 158742312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).