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

C19H25ClN2O2 — CID 24864466

IUPAC2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one
SMILESCCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H25ClN2O2/c1-5-6-7-14-8-10-15(11-9-14)13-24-16-12-21-22(19(2,3)4)18(23)17(16)20/h8-12H,5-7,13H2,1-4H3
InChIKeyFMQFSFLVOHJYEU-UHFFFAOYSA-N
MW348.87 g/mol
LogP4.57
Rot. Bonds6

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

2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one (PubChem CID 24864466) has the molecular formula C19H25ClN2O2 and a molecular weight of 348.87 g/mol. Its IUPAC name is 2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one
PubChem CID24864466
Molecular FormulaC19H25ClN2O2
Molecular Weight348.87 g/mol
Exact Mass348.16
IUPAC Name2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one
SMILESCCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C19H25ClN2O2/c1-5-6-7-14-8-10-15(11-9-14)13-24-16-12-21-22(19(2,3)4)18(23)17(16)20/h8-12H,5-7,13H2,1-4H3
InChIKeyFMQFSFLVOHJYEU-UHFFFAOYSA-N
XLogP4.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.87
LogP ≤ 54.57
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-butylphenyl)methoxy]-4-chloropyridazin-3-one?
The IUPAC name of 2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one (CID 24864466) is 2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one?
The canonical SMILES for 2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one is CCCCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one?
The InChIKey is FMQFSFLVOHJYEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25ClN2O2/c1-5-6-7-14-8-10-15(11-9-14)13-24-16-12-21-22(19(2,3)4)18(23)17(16)20/h8-12H,5-7,13H2,1-4H3.
What are the key properties of 2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one?
2-tert-butyl-5-[(4-butylphenyl)methoxy]-4-chloropyridazin-3-one has a molecular weight of 348.87 g/mol, XLogP of 4.57, 6 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-butylphenyl)methoxy]-4-chloropyridazin-3-one is sourced from PubChem (CID 24864466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).