3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile

C20H17Cl2NO — CID 165368351

IUPAC3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile
SMILESC#Cc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C20H17Cl2NO/c1-4-14-5-7-16(8-6-14)20(2,3)17-11-15(13-23)19(18(22)12-17)24-10-9-21/h1,5-8,11-12H,9-10H2,2-3H3
InChIKeyGUNAXTJUBZPOFV-UHFFFAOYSA-N
MW358.27 g/mol
LogP5.14
Rot. Bonds5

About 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile (PubChem CID 165368351) has the molecular formula C20H17Cl2NO and a molecular weight of 358.27 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile
PubChem CID165368351
Molecular FormulaC20H17Cl2NO
Molecular Weight358.27 g/mol
Exact Mass357.07
IUPAC Name3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile
SMILESC#Cc1ccc(C(C)(C)c2cc(Cl)c(OCCCl)c(C#N)c2)cc1
InChIInChI=1S/C20H17Cl2NO/c1-4-14-5-7-16(8-6-14)20(2,3)17-11-15(13-23)19(18(22)12-17)24-10-9-21/h1,5-8,11-12H,9-10H2,2-3H3
InChIKeyGUNAXTJUBZPOFV-UHFFFAOYSA-N
XLogP5.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.27
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_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-ethynylphenyl)propan-2-yl]benzonitrile?
The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile (CID 165368351) is 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile.
What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile?
The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile is C#Cc1ccc(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-ethynylphenyl)propan-2-yl]benzonitrile?
The InChIKey is GUNAXTJUBZPOFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2NO/c1-4-14-5-7-16(8-6-14)20(2,3)17-11-15(13-23)19(18(22)12-17)24-10-9-21/h1,5-8,11-12H,9-10H2,2-3H3.
What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile?
3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile has a molecular weight of 358.27 g/mol, XLogP of 5.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(2-chloroethoxy)-5-[2-(4-ethynylphenyl)propan-2-yl]benzonitrile is sourced from PubChem (CID 165368351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).