2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol

C46H66Cl2N6O13 — CID 159996503

IUPAC2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol
SMILESCC(C)(C)n1ncc(O)c(Cl)c1=O.CC(C)(C)n1ncc(OCc2ccc(OCCOCCOC3CCCCO3)nc2)c(Cl)c1=O.OCc1ccc(OCCOCCOC2CCCCO2)nc1
InChIInChI=1S/C23H32ClN3O6.C15H23NO5.C8H11ClN2O2/c1-23(2,3)27-22(28)21(24)18(15-26-27)33-16-17-7-8-19(25-14-17)30-12-10-29-11-13-32-20-6-4-5-9-31-20;17-12-13-4-5-14(16-11-13)19-9-7-18-8-10-21-15-3-1-2-6-20-15;1-8(2,3)11-7(13)6(9)5(12)4-10-11/h7-8,14-15,20H,4-6,9-13,16H2,1-3H3;4-5,11,15,17H,1-3,6-10,12H2;4,12H,1-3H3
InChIKeyOHPLHCRMVFLJJD-UHFFFAOYSA-N
MW981.97 g/mol
LogP6.43
Rot. Bonds20

About 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol

2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol (PubChem CID 159996503) has the molecular formula C46H66Cl2N6O13 and a molecular weight of 981.97 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol
PubChem CID159996503
Molecular FormulaC46H66Cl2N6O13
Molecular Weight981.97 g/mol
Exact Mass980.41
IUPAC Name2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol
SMILESCC(C)(C)n1ncc(O)c(Cl)c1=O.CC(C)(C)n1ncc(OCc2ccc(OCCOCCOC3CCCCO3)nc2)c(Cl)c1=O.OCc1ccc(OCCOCCOC2CCCCO2)nc1
InChIInChI=1S/C23H32ClN3O6.C15H23NO5.C8H11ClN2O2/c1-23(2,3)27-22(28)21(24)18(15-26-27)33-16-17-7-8-19(25-14-17)30-12-10-29-11-13-32-20-6-4-5-9-31-20;17-12-13-4-5-14(16-11-13)19-9-7-18-8-10-21-15-3-1-2-6-20-15;1-8(2,3)11-7(13)6(9)5(12)4-10-11/h7-8,14-15,20H,4-6,9-13,16H2,1-3H3;4-5,11,15,17H,1-3,6-10,12H2;4,12H,1-3H3
InChIKeyOHPLHCRMVFLJJD-UHFFFAOYSA-N
XLogP6.43
TPSA219.09 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds20
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.97
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol with MolForge

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Related Compounds

2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057859
2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]-3H-pyridazin-3-ol
CID 73332094
5-(3-methylbut-2-enoxymethyl)-2-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 144830019
5-bromo-2-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 150391771
5-[[4-(3-amino-2-pyridinyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 139667808
[3-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]phenyl]methanol
CID 59552355
2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]-5-(2,4,4-trimethylpentan-2-yl)phenol
CID 70389258
2-chloro-3-[2-(oxan-2-yloxy)ethoxy]benzoic acid
CID 146457189
2-tert-butyl-4-chloro-5-[[4-(6-nitro-3-pyridinyl)phenyl]methoxy]pyridazin-3-one
CID 90038797
2-hydroxy-1-[2-[2-(oxan-2-yloxy)ethoxy]phenyl]ethanone
CID 71216693
[4-[2-[(2S)-oxan-2-yl]oxyethyl]phenyl]methanol
CID 129389896
2-[2-[2-(4-phenylmethoxyphenoxy)ethoxy]ethoxy]oxane
CID 168915283

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol?
The IUPAC name of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol (CID 159996503) is 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol?
The canonical SMILES for 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol is CC(C)(C)n1ncc(O)c(Cl)c1=O.CC(C)(C)n1ncc(OCc2ccc(OCCOCCOC3CCCCO3)nc2)c(Cl)c1=O.OCc1ccc(OCCOCCOC2CCCCO2)nc1.
What is the InChIKey of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol?
The InChIKey is OHPLHCRMVFLJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32ClN3O6.C15H23NO5.C8H11ClN2O2/c1-23(2,3)27-22(28)21(24)18(15-26-27)33-16-17-7-8-19(25-14-17)30-12-10-29-11-13-32-20-6-4-5-9-31-20;17-12-13-4-5-14(16-11-13)19-9-7-18-8-10-21-15-3-1-2-6-20-15;1-8(2,3)11-7(13)6(9)5(12)4-10-11/h7-8,14-15,20H,4-6,9-13,16H2,1-3H3;4-5,11,15,17H,1-3,6-10,12H2;4,12H,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol?
2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol has a molecular weight of 981.97 g/mol, XLogP of 6.43, 20 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-hydroxypyridazin-3-one;2-tert-butyl-4-chloro-5-[[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one;[6-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]-3-pyridinyl]methanol is sourced from PubChem (CID 159996503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).