3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine

C27H21F3N2O3 — CID 163760160

IUPAC3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine
SMILESFC(F)(F)Oc1cccc(C#Cc2cc(OCc3ccccc3)c(OCC3=CC=CCC3)nn2)c1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)35-24-13-7-12-20(16-24)14-15-23-17-25(33-18-21-8-3-1-4-9-21)26(32-31-23)34-19-22-10-5-2-6-11-22/h1-5,7-10,12-13,16-17H,6,11,18-19H2
InChIKeyLXMZEEKOSHZNGU-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.01
Rot. Bonds7

About 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine

3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine (PubChem CID 163760160) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine.

Molecular Properties

Compound Name3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine
PubChem CID163760160
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine
SMILESFC(F)(F)Oc1cccc(C#Cc2cc(OCc3ccccc3)c(OCC3=CC=CCC3)nn2)c1
InChIInChI=1S/C27H21F3N2O3/c28-27(29,30)35-24-13-7-12-20(16-24)14-15-23-17-25(33-18-21-8-3-1-4-9-21)26(32-31-23)34-19-22-10-5-2-6-11-22/h1-5,7-10,12-13,16-17H,6,11,18-19H2
InChIKeyLXMZEEKOSHZNGU-UHFFFAOYSA-N
XLogP6.01
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-bis(phenylmethoxy)-6-[2-[4-(trifluoromethoxy)phenyl]ethynyl]pyridazine
CID 71270488
3,4-bis(phenylmethoxy)-6-[2-[3-(trifluoromethyl)phenyl]ethynyl]pyridazine
CID 71270335
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
6-[2-(2,4-difluorophenyl)ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 71270040
6-[2-[2-chloro-4-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]ethynyl]-3,4-bis(phenylmethoxy)pyridazine
CID 123198727
3,4-bis(phenylmethoxy)-6-(2-propan-2-ylsulfanylethynyl)pyridazine
CID 118518142
1-phenylmethoxy-3-[3-(trifluoromethoxy)phenoxy]benzene
CID 20738781
trimethyl-[2-(3-phenylmethoxyphenyl)ethynyl]silane
CID 22570241
5-[2-(3,5-difluorophenyl)ethynyl]-2,3-bis(phenylmethoxy)pyridine
CID 71273795
1-prop-1-ynyl-3-(trifluoromethoxy)benzene
CID 118288273

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine?
The IUPAC name of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine (CID 163760160) is 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine.
What is the SMILES notation for 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine?
The canonical SMILES for 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine is FC(F)(F)Oc1cccc(C#Cc2cc(OCc3ccccc3)c(OCC3=CC=CCC3)nn2)c1.
What is the InChIKey of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine?
The InChIKey is LXMZEEKOSHZNGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c28-27(29,30)35-24-13-7-12-20(16-24)14-15-23-17-25(33-18-21-8-3-1-4-9-21)26(32-31-23)34-19-22-10-5-2-6-11-22/h1-5,7-10,12-13,16-17H,6,11,18-19H2.
What are the key properties of 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine?
3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine has a molecular weight of 478.47 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,3-dien-1-ylmethoxy)-4-phenylmethoxy-6-[2-[3-(trifluoromethoxy)phenyl]ethynyl]pyridazine is sourced from PubChem (CID 163760160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).