N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine

C21H24FN3O2 — CID 88527658

IUPACN-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
SMILESCc1nn(C)c(Oc2cccc(F)c2)c1C=NOCC=CC#CC(C)(C)C
InChIInChI=1S/C21H24FN3O2/c1-16-19(15-23-26-13-8-6-7-12-21(2,3)4)20(25(5)24-16)27-18-11-9-10-17(22)14-18/h6,8-11,14-15H,13H2,1-5H3
InChIKeyYHAXCBFFKGFFSL-UHFFFAOYSA-N
MW369.44 g/mol
LogP4.62
Rot. Bonds6

About N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine

N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine (PubChem CID 88527658) has the molecular formula C21H24FN3O2 and a molecular weight of 369.44 g/mol. Its IUPAC name is N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine.

Molecular Properties

Compound NameN-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
PubChem CID88527658
Molecular FormulaC21H24FN3O2
Molecular Weight369.44 g/mol
Exact Mass369.19
IUPAC NameN-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
SMILESCc1nn(C)c(Oc2cccc(F)c2)c1C=NOCC=CC#CC(C)(C)C
InChIInChI=1S/C21H24FN3O2/c1-16-19(15-23-26-13-8-6-7-12-21(2,3)4)20(25(5)24-16)27-18-11-9-10-17(22)14-18/h6,8-11,14-15H,13H2,1-5H3
InChIKeyYHAXCBFFKGFFSL-UHFFFAOYSA-N
XLogP4.62
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine?
The IUPAC name of N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine (CID 88527658) is N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine.
What is the SMILES notation for N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine?
The canonical SMILES for N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine is Cc1nn(C)c(Oc2cccc(F)c2)c1C=NOCC=CC#CC(C)(C)C.
What is the InChIKey of N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine?
The InChIKey is YHAXCBFFKGFFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2/c1-16-19(15-23-26-13-8-6-7-12-21(2,3)4)20(25(5)24-16)27-18-11-9-10-17(22)14-18/h6,8-11,14-15H,13H2,1-5H3.
What are the key properties of N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine?
N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine has a molecular weight of 369.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,6-dimethylhept-2-en-4-ynoxy)-1-[5-(3-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine is sourced from PubChem (CID 88527658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).