2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one

C19H25ClN2O2 — CID 13246210

IUPAC2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H25ClN2O2/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
InChIKeyZTDDFURFCLJRDB-UHFFFAOYSA-N
MW348.87 g/mol
LogP4.53
Rot. Bonds3

About 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one

2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one (PubChem CID 13246210) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one
PubChem CID13246210
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one
SMILESCC(C)(C)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H25ClN2O2/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3
InChIKeyZTDDFURFCLJRDB-UHFFFAOYSA-N
XLogP4.53
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one (CID 13246210) is 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one is CC(C)(C)c1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one?
The InChIKey is ZTDDFURFCLJRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3.
What are the key properties of 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one?
2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one has a molecular weight of 348.87 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(4-tert-butylphenyl)methoxy]-4-chloropyridazin-3-one is sourced from PubChem (CID 13246210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).