6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

C23H21ClN4O3 — CID 53077337

IUPAC6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESCCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-2-3-14-30-19-10-6-16(7-11-19)20-12-13-22(29)28(26-20)15-21-25-23(27-31-21)17-4-8-18(24)9-5-17/h4-13H,2-3,14-15H2,1H3
InChIKeyOVCAIOYOPBGLIF-UHFFFAOYSA-N
MW436.90 g/mol
LogP4.84
Rot. Bonds8

About 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one

6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (PubChem CID 53077337) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
PubChem CID53077337
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
SMILESCCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1
InChIInChI=1S/C23H21ClN4O3/c1-2-3-14-30-19-10-6-16(7-11-19)20-12-13-22(29)28(26-20)15-21-25-23(27-31-21)17-4-8-18(24)9-5-17/h4-13H,2-3,14-15H2,1H3
InChIKeyOVCAIOYOPBGLIF-UHFFFAOYSA-N
XLogP4.84
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(4-chlorophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077269
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(3,4-dimethoxyphenyl)pyridazin-3-one
CID 27375113
2-[[3-(3,5-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-ethoxyphenyl)pyridazin-3-one
CID 27374356
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077346
6-(4-bromophenyl)-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077309
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(2-methoxyphenyl)pyridazin-3-one
CID 27375372
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077354
2-[[3-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-phenylpyridazin-3-one
CID 87023120
6-(4-bromophenyl)-2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 30850166
2-[[3-(2-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-methoxyphenyl)pyridazin-3-one
CID 27375095
6-(2-chlorophenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one
CID 53077357

Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The IUPAC name of 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one (CID 53077337) is 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one.
What is the SMILES notation for 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The canonical SMILES for 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is CCCCOc1ccc(-c2ccc(=O)n(Cc3nc(-c4ccc(Cl)cc4)no3)n2)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
The InChIKey is OVCAIOYOPBGLIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-2-3-14-30-19-10-6-16(7-11-19)20-12-13-22(29)28(26-20)15-21-25-23(27-31-21)17-4-8-18(24)9-5-17/h4-13H,2-3,14-15H2,1H3.
What are the key properties of 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one?
6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one has a molecular weight of 436.90 g/mol, XLogP of 4.84, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)-2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]pyridazin-3-one is sourced from PubChem (CID 53077337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).