6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine

C27H20ClF3N2O2 — CID 123198727

IUPAC6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFC(F)(F)C1C=CC(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)=C(Cl)C1
InChIInChI=1S/C27H20ClF3N2O2/c28-24-15-22(27(29,30)31)13-11-21(24)12-14-23-16-25(34-17-19-7-3-1-4-8-19)26(33-32-23)35-18-20-9-5-2-6-10-20/h1-11,13,16,22H,15,17-18H2
InChIKeyWDMLFFLHFRKWFE-UHFFFAOYSA-N
MW496.92 g/mol
LogP6.62
Rot. Bonds6

About 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine

6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine (PubChem CID 123198727) has the molecular formula C27H20ClF3N2O2 and a molecular weight of 496.92 g/mol. Its IUPAC name is 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine.

Molecular Properties

Compound Name6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
PubChem CID123198727
Molecular FormulaC27H20ClF3N2O2
Molecular Weight496.92 g/mol
Exact Mass496.12
IUPAC Name6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
SMILESFC(F)(F)C1C=CC(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)=C(Cl)C1
InChIInChI=1S/C27H20ClF3N2O2/c28-24-15-22(27(29,30)31)13-11-21(24)12-14-23-16-25(34-17-19-7-3-1-4-8-19)26(33-32-23)35-18-20-9-5-2-6-10-20/h1-11,13,16,22H,15,17-18H2
InChIKeyWDMLFFLHFRKWFE-UHFFFAOYSA-N
XLogP6.62
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.92
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The IUPAC name of 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine (CID 123198727) is 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine.
What is the SMILES notation for 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The canonical SMILES for 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine is FC(F)(F)C1C=CC(C#Cc2cc(OCc3ccccc3)c(OCc3ccccc3)nn2)=C(Cl)C1.
What is the InChIKey of 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
The InChIKey is WDMLFFLHFRKWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N2O2/c28-24-15-22(27(29,30)31)13-11-21(24)12-14-23-16-25(34-17-19-7-3-1-4-8-19)26(33-32-23)35-18-20-9-5-2-6-10-20/h1-11,13,16,22H,15,17-18H2.
What are the key properties of 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine?
6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine has a molecular weight of 496.92 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine is sourced from PubChem (CID 123198727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).