2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one

C18H22Cl2N2O4 — CID 90062850

IUPAC2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCCO)c(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C18H22Cl2N2O4/c1-18(2,3)22-17(24)16(20)15(10-21-22)26-11-12-5-6-14(13(19)9-12)25-8-4-7-23/h5-6,9-10,23H,4,7-8,11H2,1-3H3
InChIKeyMUZQRDHPDHDWFO-UHFFFAOYSA-N
MW401.29 g/mol
LogP3.65
Rot. Bonds7

About 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one

2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one (PubChem CID 90062850) has the molecular formula C18H22Cl2N2O4 and a molecular weight of 401.29 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one
PubChem CID90062850
Molecular FormulaC18H22Cl2N2O4
Molecular Weight401.29 g/mol
Exact Mass400.10
IUPAC Name2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one
SMILESCC(C)(C)n1ncc(OCc2ccc(OCCCO)c(Cl)c2)c(Cl)c1=O
InChIInChI=1S/C18H22Cl2N2O4/c1-18(2,3)22-17(24)16(20)15(10-21-22)26-11-12-5-6-14(13(19)9-12)25-8-4-7-23/h5-6,9-10,23H,4,7-8,11H2,1-3H3
InChIKeyMUZQRDHPDHDWFO-UHFFFAOYSA-N
XLogP3.65
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.29
LogP ≤ 53.65
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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Related Compounds

2-tert-butyl-4-chloro-5-[[4-(2-hydroxyethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 59678647
2-tert-butyl-4-chloro-5-[[6-[2-(2-hydroxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057564
2-tert-butyl-4-chloro-5-[[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]methoxy]pyridazin-3-one
CID 90036732
2-tert-butyl-4-chloro-5-[[2-(3-hydroxypropoxy)-6-methyl-3-pyridinyl]methoxy]pyridazin-3-one
CID 118229049
2-tert-butyl-4-chloro-5-[[4-(2-nitrosoethoxymethyl)phenyl]methoxy]pyridazin-3-one
CID 130429689
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
CID 90062832
2-tert-butyl-4-chloro-5-[[4-[dideuterio(propoxy)methyl]phenyl]methoxy]pyridazin-3-one
CID 118229024
5-[(4-butanoylphenyl)methoxy]-2-tert-butyl-4-chloropyridazin-3-one
CID 144571966
2-tert-butyl-4-chloro-5-[[4-[1-(2-fluoroethoxy)ethyl]phenyl]methoxy]pyridazin-3-one
CID 73293086
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl 2-oxoacetate
CID 126513451
2-tert-butyl-4-chloro-5-[[6-[2-(2-methoxyethoxy)ethoxy]-3-pyridinyl]methoxy]pyridazin-3-one
CID 73057859
4-chloro-5-[[4-(2-fluoroethoxymethyl)phenyl]methoxy]-2-(1-hydroxy-2-methylpropan-2-yl)pyridazin-3-one
CID 90062686

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one (CID 90062850) is 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one is CC(C)(C)n1ncc(OCc2ccc(OCCCO)c(Cl)c2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one?
The InChIKey is MUZQRDHPDHDWFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22Cl2N2O4/c1-18(2,3)22-17(24)16(20)15(10-21-22)26-11-12-5-6-14(13(19)9-12)25-8-4-7-23/h5-6,9-10,23H,4,7-8,11H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one?
2-tert-butyl-4-chloro-5-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one has a molecular weight of 401.29 g/mol, XLogP of 3.65, 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-[[3-chloro-4-(3-hydroxypropoxy)phenyl]methoxy]pyridazin-3-one is sourced from PubChem (CID 90062850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).