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

C27H19F3N2O2 — CID 71270335

IUPAC3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
SMILESFC(F)(F)c1cccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c1
InChIInChI=1S/C27H19F3N2O2/c28-27(29,30)23-13-7-12-20(16-23)14-15-24-17-25(33-18-21-8-3-1-4-9-21)26(32-31-24)34-19-22-10-5-2-6-11-22/h1-13,16-17H,18-19H2
InChIKeyVZDJJNGZVWDUGN-UHFFFAOYSA-N
MW460.46 g/mol
LogP6.05
Rot. Bonds6

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

3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine (PubChem CID 71270335) has the molecular formula C27H19F3N2O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine.

Molecular Properties

Compound Name3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
PubChem CID71270335
Molecular FormulaC27H19F3N2O2
Molecular Weight460.46 g/mol
Exact Mass460.14
IUPAC Name3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
SMILESFC(F)(F)c1cccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c1
InChIInChI=1S/C27H19F3N2O2/c28-27(29,30)23-13-7-12-20(16-23)14-15-24-17-25(33-18-21-8-3-1-4-9-21)26(32-31-24)34-19-22-10-5-2-6-11-22/h1-13,16-17H,18-19H2
InChIKeyVZDJJNGZVWDUGN-UHFFFAOYSA-N
XLogP6.05
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.46
LogP ≤ 56.05
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-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270039
6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270162
6-[2-(4-fluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270241
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
3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 163760160
3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine
CID 118518142
6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123198727
3-(2-phenylethynyl)-2-[[3-(trifluoromethyl)phenyl]methoxy]pyrido[2,3-b]pyrazine
CID 142692313
3,4-bis(phenylmethoxy)-6-[1-[4-(trifluoromethyl)phenyl]ethenyl]pyridazine
CID 86677034
1-(4-phenylbuta-1,3-diynyl)-3-(trifluoromethyl)benzene
CID 102444082
6-(3-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275863

Frequently Asked Questions

What is the IUPAC name of 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine?
The IUPAC name of 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine (CID 71270335) is 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine.
What is the SMILES notation for 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine?
The canonical SMILES for 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine is FC(F)(F)c1cccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c1.
What is the InChIKey of 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine?
The InChIKey is VZDJJNGZVWDUGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F3N2O2/c28-27(29,30)23-13-7-12-20(16-23)14-15-24-17-25(33-18-21-8-3-1-4-9-21)26(32-31-24)34-19-22-10-5-2-6-11-22/h1-13,16-17H,18-19H2.
What are the key properties of 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine?
3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine has a molecular weight of 460.46 g/mol, XLogP of 6.05, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine is sourced from PubChem (CID 71270335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).