2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one

C24H27ClFN3O3 — CID 70382558

IUPAC2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one
SMILESCc1cc(Oc2ccc(F)cc2)cc(C)c1OCCNc1cnn(C(C)(C)C)c(=O)c1Cl
InChIInChI=1S/C24H27ClFN3O3/c1-15-12-19(32-18-8-6-17(26)7-9-18)13-16(2)22(15)31-11-10-27-20-14-28-29(24(3,4)5)23(30)21(20)25/h6-9,12-14,27H,10-11H2,1-5H3
InChIKeyODRJLNRYVBMFIU-UHFFFAOYSA-N
MW459.95 g/mol
LogP5.69
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one

2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one (PubChem CID 70382558) has the molecular formula C24H27ClFN3O3 and a molecular weight of 459.95 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one
PubChem CID70382558
Molecular FormulaC24H27ClFN3O3
Molecular Weight459.95 g/mol
Exact Mass459.17
IUPAC Name2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one
SMILESCc1cc(Oc2ccc(F)cc2)cc(C)c1OCCNc1cnn(C(C)(C)C)c(=O)c1Cl
InChIInChI=1S/C24H27ClFN3O3/c1-15-12-19(32-18-8-6-17(26)7-9-18)13-16(2)22(15)31-11-10-27-20-14-28-29(24(3,4)5)23(30)21(20)25/h6-9,12-14,27H,10-11H2,1-5H3
InChIKeyODRJLNRYVBMFIU-UHFFFAOYSA-N
XLogP5.69
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.95
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one (CID 70382558) is 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one is Cc1cc(Oc2ccc(F)cc2)cc(C)c1OCCNc1cnn(C(C)(C)C)c(=O)c1Cl.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one?
The InChIKey is ODRJLNRYVBMFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClFN3O3/c1-15-12-19(32-18-8-6-17(26)7-9-18)13-16(2)22(15)31-11-10-27-20-14-28-29(24(3,4)5)23(30)21(20)25/h6-9,12-14,27H,10-11H2,1-5H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one has a molecular weight of 459.95 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-[2-[4-(4-fluorophenoxy)-2,6-dimethylphenoxy]ethylamino]pyridazin-3-one is sourced from PubChem (CID 70382558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).