4-phenoxy-3-(2-phenylethynyl)cinnoline

C22H14N2O — CID 12908777

IUPAC4-phenoxy-3-(2-phenylethynyl)cinnoline
SMILESC(#Cc1nnc2ccccc2c1Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H14N2O/c1-3-9-17(10-4-1)15-16-21-22(25-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23-24-21/h1-14H
InChIKeyBEDUBTSSEWXINA-UHFFFAOYSA-N
MW322.37 g/mol
LogP4.82
Rot. Bonds2

About 4-phenoxy-3-(2-phenylethynyl)cinnoline

4-phenoxy-3-(2-phenylethynyl)cinnoline (PubChem CID 12908777) has the molecular formula C22H14N2O and a molecular weight of 322.37 g/mol. Its IUPAC name is 4-phenoxy-3-(2-phenylethynyl)cinnoline.

Molecular Properties

Compound Name4-phenoxy-3-(2-phenylethynyl)cinnoline
PubChem CID12908777
Molecular FormulaC22H14N2O
Molecular Weight322.37 g/mol
Exact Mass322.11
IUPAC Name4-phenoxy-3-(2-phenylethynyl)cinnoline
SMILESC(#Cc1nnc2ccccc2c1Oc1ccccc1)c1ccccc1
InChIInChI=1S/C22H14N2O/c1-3-9-17(10-4-1)15-16-21-22(25-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23-24-21/h1-14H
InChIKeyBEDUBTSSEWXINA-UHFFFAOYSA-N
XLogP4.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-3-(2-phenylethynyl)cinnoline?
The IUPAC name of 4-phenoxy-3-(2-phenylethynyl)cinnoline (CID 12908777) is 4-phenoxy-3-(2-phenylethynyl)cinnoline.
What is the SMILES notation for 4-phenoxy-3-(2-phenylethynyl)cinnoline?
The canonical SMILES for 4-phenoxy-3-(2-phenylethynyl)cinnoline is C(#Cc1nnc2ccccc2c1Oc1ccccc1)c1ccccc1.
What is the InChIKey of 4-phenoxy-3-(2-phenylethynyl)cinnoline?
The InChIKey is BEDUBTSSEWXINA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N2O/c1-3-9-17(10-4-1)15-16-21-22(25-18-11-5-2-6-12-18)19-13-7-8-14-20(19)23-24-21/h1-14H.
What are the key properties of 4-phenoxy-3-(2-phenylethynyl)cinnoline?
4-phenoxy-3-(2-phenylethynyl)cinnoline has a molecular weight of 322.37 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-3-(2-phenylethynyl)cinnoline is sourced from PubChem (CID 12908777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).