3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile

C18H15ClN4O2 — CID 138471433

IUPAC3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cc(OCCOc2ccc(C#N)cc2Cl)ccn1
InChIInChI=1S/C18H15ClN4O2/c1-13-21-6-7-23(13)18-11-15(4-5-22-18)24-8-9-25-17-3-2-14(12-20)10-16(17)19/h2-7,10-11H,8-9H2,1H3
InChIKeyNMVVFJDZTPSSDI-UHFFFAOYSA-N
MW354.80 g/mol
LogP3.56
Rot. Bonds6

About 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile

3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile (PubChem CID 138471433) has the molecular formula C18H15ClN4O2 and a molecular weight of 354.80 g/mol. Its IUPAC name is 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile
PubChem CID138471433
Molecular FormulaC18H15ClN4O2
Molecular Weight354.80 g/mol
Exact Mass354.09
IUPAC Name3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile
SMILESCc1nccn1-c1cc(OCCOc2ccc(C#N)cc2Cl)ccn1
InChIInChI=1S/C18H15ClN4O2/c1-13-21-6-7-23(13)18-11-15(4-5-22-18)24-8-9-25-17-3-2-14(12-20)10-16(17)19/h2-7,10-11H,8-9H2,1H3
InChIKeyNMVVFJDZTPSSDI-UHFFFAOYSA-N
XLogP3.56
TPSA72.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.80
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile?
The IUPAC name of 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile (CID 138471433) is 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile.
What is the SMILES notation for 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile?
The canonical SMILES for 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile is Cc1nccn1-c1cc(OCCOc2ccc(C#N)cc2Cl)ccn1.
What is the InChIKey of 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile?
The InChIKey is NMVVFJDZTPSSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O2/c1-13-21-6-7-23(13)18-11-15(4-5-22-18)24-8-9-25-17-3-2-14(12-20)10-16(17)19/h2-7,10-11H,8-9H2,1H3.
What are the key properties of 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile?
3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile has a molecular weight of 354.80 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[2-[[2-(2-methylimidazol-1-yl)-4-pyridinyl]oxy]ethoxy]benzonitrile is sourced from PubChem (CID 138471433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).