5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one

C20H26BrClN2O4 — CID 118229066

IUPAC5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCCCOCc1c(Br)cc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1OC
InChIInChI=1S/C20H26BrClN2O4/c1-6-7-27-12-14-15(21)8-13(9-16(14)26-5)11-28-17-10-23-24(20(2,3)4)19(25)18(17)22/h8-10H,6-7,11-12H2,1-5H3
InChIKeyIOXYOKUUAWORFR-UHFFFAOYSA-N
MW473.80 g/mol
LogP4.93
Rot. Bonds8

About 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one

5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one (PubChem CID 118229066) has the molecular formula C20H26BrClN2O4 and a molecular weight of 473.80 g/mol. Its IUPAC name is 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one.

Molecular Properties

Compound Name5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
PubChem CID118229066
Molecular FormulaC20H26BrClN2O4
Molecular Weight473.80 g/mol
Exact Mass472.08
IUPAC Name5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one
SMILESCCCOCc1c(Br)cc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1OC
InChIInChI=1S/C20H26BrClN2O4/c1-6-7-27-12-14-15(21)8-13(9-16(14)26-5)11-28-17-10-23-24(20(2,3)4)19(25)18(17)22/h8-10H,6-7,11-12H2,1-5H3
InChIKeyIOXYOKUUAWORFR-UHFFFAOYSA-N
XLogP4.93
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.80
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The IUPAC name of 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one (CID 118229066) is 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one.
What is the SMILES notation for 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The canonical SMILES for 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one is CCCOCc1c(Br)cc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1OC.
What is the InChIKey of 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
The InChIKey is IOXYOKUUAWORFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrClN2O4/c1-6-7-27-12-14-15(21)8-13(9-16(14)26-5)11-28-17-10-23-24(20(2,3)4)19(25)18(17)22/h8-10H,6-7,11-12H2,1-5H3.
What are the key properties of 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one?
5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one has a molecular weight of 473.80 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-bromo-5-methoxy-4-(propoxymethyl)phenyl]methoxy]-2-tert-butyl-4-chloropyridazin-3-one is sourced from PubChem (CID 118229066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).