6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine

C26H19FN2O2 — CID 71270241

IUPAC6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFc1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)cc1
InChIInChI=1S/C26H19FN2O2/c27-23-14-11-20(12-15-23)13-16-24-17-25(30-18-21-7-3-1-4-8-21)26(29-28-24)31-19-22-9-5-2-6-10-22/h1-12,14-15,17H,18-19H2
InChIKeyMKDZZQDEUQTYAK-UHFFFAOYSA-N
MW410.45 g/mol
LogP5.17
Rot. Bonds6

About 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine

6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine (PubChem CID 71270241) has the molecular formula C26H19FN2O2 and a molecular weight of 410.45 g/mol. Its IUPAC name is 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine.

Molecular Properties

Compound Name6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
PubChem CID71270241
Molecular FormulaC26H19FN2O2
Molecular Weight410.45 g/mol
Exact Mass410.14
IUPAC Name6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFc1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)cc1
InChIInChI=1S/C26H19FN2O2/c27-23-14-11-20(12-15-23)13-16-24-17-25(30-18-21-7-3-1-4-8-21)26(29-28-24)31-19-22-9-5-2-6-10-22/h1-12,14-15,17H,18-19H2
InChIKeyMKDZZQDEUQTYAK-UHFFFAOYSA-N
XLogP5.17
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.45
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(phenylmethoxy)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 71270488
6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270040
6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270039
3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
CID 71270335
3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine
CID 118518142
6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270162
5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine
CID 71273795
6-[1-(4-fluorophenyl)ethenyl]-3,4-bis(phenylmethoxy)pyridazine
CID 86677028
6-(3-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275863
6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123198727
3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 163760160
6-(2-chloro-6-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275876

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The IUPAC name of 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine (CID 71270241) is 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine.
What is the SMILES notation for 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The canonical SMILES for 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine is Fc1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)cc1.
What is the InChIKey of 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The InChIKey is MKDZZQDEUQTYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN2O2/c27-23-14-11-20(12-15-23)13-16-24-17-25(30-18-21-7-3-1-4-8-21)26(29-28-24)31-19-22-9-5-2-6-10-22/h1-12,14-15,17H,18-19H2.
What are the key properties of 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine has a molecular weight of 410.45 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine is sourced from PubChem (CID 71270241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).