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

C27H18ClF3N2O2 — CID 71270162

IUPAC6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFC(F)(F)c1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)cc1Cl
InChIInChI=1S/C27H18ClF3N2O2/c28-24-15-19(12-14-23(24)27(29,30)31)11-13-22-16-25(34-17-20-7-3-1-4-8-20)26(33-32-22)35-18-21-9-5-2-6-10-21/h1-10,12,14-16H,17-18H2
InChIKeyLEJTVHFPHRJBBM-UHFFFAOYSA-N
MW494.90 g/mol
LogP6.71
Rot. Bonds6

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

6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine (PubChem CID 71270162) has the molecular formula C27H18ClF3N2O2 and a molecular weight of 494.90 g/mol. Its IUPAC name is 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine.

Molecular Properties

Compound Name6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
PubChem CID71270162
Molecular FormulaC27H18ClF3N2O2
Molecular Weight494.90 g/mol
Exact Mass494.10
IUPAC Name6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFC(F)(F)c1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)cc1Cl
InChIInChI=1S/C27H18ClF3N2O2/c28-24-15-19(12-14-23(24)27(29,30)31)11-13-22-16-25(34-17-20-7-3-1-4-8-20)26(33-32-22)35-18-21-9-5-2-6-10-21/h1-10,12,14-16H,17-18H2
InChIKeyLEJTVHFPHRJBBM-UHFFFAOYSA-N
XLogP6.71
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.90
LogP ≤ 56.71
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
6-[2-[3-(difluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270039
6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123198727
6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270040
3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine
CID 118518142
3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 163760160
6-[2-[3,4-bis(trifluoromethyl)phenyl]ethenyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123573112
6-(2-chloro-6-fluorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275876
ethane;1-phenylmethoxy-2-(trifluoromethyl)benzene
CID 144801001
6-(4-chlorophenyl)-3,4-bis(phenylmethoxy)pyridazine
CID 71275895

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The IUPAC name of 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine (CID 71270162) is 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine.
What is the SMILES notation for 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The canonical SMILES for 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine is FC(F)(F)c1ccc(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)cc1Cl.
What is the InChIKey of 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The InChIKey is LEJTVHFPHRJBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18ClF3N2O2/c28-24-15-19(12-14-23(24)27(29,30)31)11-13-22-16-25(34-17-20-7-3-1-4-8-20)26(33-32-22)35-18-21-9-5-2-6-10-21/h1-10,12,14-16H,17-18H2.
What are the key properties of 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine has a molecular weight of 494.90 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-chloro-4-(trifluoromethyl)phenyl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine is sourced from PubChem (CID 71270162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).