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

C27H20F2N2O2 — CID 71270039

IUPAC6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFC(F)c1cccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c1
InChIInChI=1S/C27H20F2N2O2/c28-26(29)23-13-7-12-20(16-23)14-15-24-17-25(32-18-21-8-3-1-4-9-21)27(31-30-24)33-19-22-10-5-2-6-11-22/h1-13,16-17,26H,18-19H2
InChIKeyQZMHEYLZCMKBAH-UHFFFAOYSA-N
MW442.47 g/mol
LogP5.97
Rot. Bonds7

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

6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine (PubChem CID 71270039) has the molecular formula C27H20F2N2O2 and a molecular weight of 442.47 g/mol. Its IUPAC name is 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine.

Molecular Properties

Compound Name6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
PubChem CID71270039
Molecular FormulaC27H20F2N2O2
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFC(F)c1cccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c1
InChIInChI=1S/C27H20F2N2O2/c28-26(29)23-13-7-12-20(16-23)14-15-24-17-25(32-18-21-8-3-1-4-9-21)27(31-30-24)33-19-22-10-5-2-6-11-22/h1-13,16-17,26H,18-19H2
InChIKeyQZMHEYLZCMKBAH-UHFFFAOYSA-N
XLogP5.97
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.97
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-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
CID 71270335
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
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-[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
6-(1-phenylethyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71655673
6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123198727
6-(3-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275863
5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine
CID 71273795
6-[(4-chlorophenyl)methyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270202

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The IUPAC name of 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine (CID 71270039) is 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine.
What is the SMILES notation for 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The canonical SMILES for 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine is FC(F)c1cccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)c1.
What is the InChIKey of 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The InChIKey is QZMHEYLZCMKBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F2N2O2/c28-26(29)23-13-7-12-20(16-23)14-15-24-17-25(32-18-21-8-3-1-4-9-21)27(31-30-24)33-19-22-10-5-2-6-11-22/h1-13,16-17,26H,18-19H2.
What are the key properties of 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine has a molecular weight of 442.47 g/mol, XLogP of 5.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine is sourced from PubChem (CID 71270039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).