1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine

C20H24ClFN2O2 — CID 54360504

IUPAC1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine
SMILESCCCC(CC)(OC)ON=C(Cc1cccnc1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H24ClFN2O2/c1-4-10-20(5-2,25-3)26-24-19(12-15-7-6-11-23-14-15)17-9-8-16(22)13-18(17)21/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyUMDQKWCPJGAQAB-UHFFFAOYSA-N
MW378.88 g/mol
LogP5.39
Rot. Bonds9

About 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine

1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine (PubChem CID 54360504) has the molecular formula C20H24ClFN2O2 and a molecular weight of 378.88 g/mol. Its IUPAC name is 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine.

Molecular Properties

Compound Name1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine
PubChem CID54360504
Molecular FormulaC20H24ClFN2O2
Molecular Weight378.88 g/mol
Exact Mass378.15
IUPAC Name1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine
SMILESCCCC(CC)(OC)ON=C(Cc1cccnc1)c1ccc(F)cc1Cl
InChIInChI=1S/C20H24ClFN2O2/c1-4-10-20(5-2,25-3)26-24-19(12-15-7-6-11-23-14-15)17-9-8-16(22)13-18(17)21/h6-9,11,13-14H,4-5,10,12H2,1-3H3
InChIKeyUMDQKWCPJGAQAB-UHFFFAOYSA-N
XLogP5.39
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.88
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine?
The IUPAC name of 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine (CID 54360504) is 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine.
What is the SMILES notation for 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine?
The canonical SMILES for 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine is CCCC(CC)(OC)ON=C(Cc1cccnc1)c1ccc(F)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine?
The InChIKey is UMDQKWCPJGAQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN2O2/c1-4-10-20(5-2,25-3)26-24-19(12-15-7-6-11-23-14-15)17-9-8-16(22)13-18(17)21/h6-9,11,13-14H,4-5,10,12H2,1-3H3.
What are the key properties of 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine?
1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine has a molecular weight of 378.88 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-fluorophenyl)-N-(3-methoxyhexan-3-yloxy)-2-pyridin-3-ylethanimine is sourced from PubChem (CID 54360504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).