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

C26H18F2N2O2 — CID 71270040

IUPAC6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFc1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c(F)c1
InChIInChI=1S/C26H18F2N2O2/c27-22-13-11-21(24(28)15-22)12-14-23-16-25(31-17-19-7-3-1-4-8-19)26(30-29-23)32-18-20-9-5-2-6-10-20/h1-11,13,15-16H,17-18H2
InChIKeyVASYABZLDRULNM-UHFFFAOYSA-N
MW428.44 g/mol
LogP5.31
Rot. Bonds6

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

6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine (PubChem CID 71270040) has the molecular formula C26H18F2N2O2 and a molecular weight of 428.44 g/mol. Its IUPAC name is 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine.

Molecular Properties

Compound Name6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
PubChem CID71270040
Molecular FormulaC26H18F2N2O2
Molecular Weight428.44 g/mol
Exact Mass428.13
IUPAC Name6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFc1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c(F)c1
InChIInChI=1S/C26H18F2N2O2/c27-22-13-11-21(24(28)15-22)12-14-23-16-25(31-17-19-7-3-1-4-8-19)26(30-29-23)32-18-20-9-5-2-6-10-20/h1-11,13,15-16H,17-18H2
InChIKeyVASYABZLDRULNM-UHFFFAOYSA-N
XLogP5.31
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.44
LogP ≤ 55.31
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

6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270241
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-[4-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 71270488
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
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
6-[1-(4-fluorophenyl)ethenyl]-3,4-bis(phenylmethoxy)pyridazine
CID 86677028
6-(2-chloro-6-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275876
6-(4-chlorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275895
5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine
CID 71273795

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The IUPAC name of 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine (CID 71270040) is 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine.
What is the SMILES notation for 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The canonical SMILES for 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine is Fc1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c(F)c1.
What is the InChIKey of 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The InChIKey is VASYABZLDRULNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N2O2/c27-22-13-11-21(24(28)15-22)12-14-23-16-25(31-17-19-7-3-1-4-8-19)26(30-29-23)32-18-20-9-5-2-6-10-20/h1-11,13,15-16H,17-18H2.
What are the key properties of 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine has a molecular weight of 428.44 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine is sourced from PubChem (CID 71270040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).