2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate

C20H25ClN2O6 — CID 90062832

IUPAC2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
SMILESCOC(=O)OCCOCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H25ClN2O6/c1-20(2,3)23-18(24)17(21)16(11-22-23)29-13-15-7-5-14(6-8-15)12-27-9-10-28-19(25)26-4/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyRSVDIZFYXLRKLO-UHFFFAOYSA-N
MW424.88 g/mol
LogP3.53
Rot. Bonds8

About 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate

2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate (PubChem CID 90062832) has the molecular formula C20H25ClN2O6 and a molecular weight of 424.88 g/mol. Its IUPAC name is 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate.

Molecular Properties

Compound Name2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
PubChem CID90062832
Molecular FormulaC20H25ClN2O6
Molecular Weight424.88 g/mol
Exact Mass424.14
IUPAC Name2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate
SMILESCOC(=O)OCCOCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1
InChIInChI=1S/C20H25ClN2O6/c1-20(2,3)23-18(24)17(21)16(11-22-23)29-13-15-7-5-14(6-8-15)12-27-9-10-28-19(25)26-4/h5-8,11H,9-10,12-13H2,1-4H3
InChIKeyRSVDIZFYXLRKLO-UHFFFAOYSA-N
XLogP3.53
TPSA88.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.88
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate?
The IUPAC name of 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate (CID 90062832) is 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate.
What is the SMILES notation for 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate?
The canonical SMILES for 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate is COC(=O)OCCOCc1ccc(COc2cnn(C(C)(C)C)c(=O)c2Cl)cc1.
What is the InChIKey of 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate?
The InChIKey is RSVDIZFYXLRKLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O6/c1-20(2,3)23-18(24)17(21)16(11-22-23)29-13-15-7-5-14(6-8-15)12-27-9-10-28-19(25)26-4/h5-8,11H,9-10,12-13H2,1-4H3.
What are the key properties of 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate?
2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate has a molecular weight of 424.88 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(1-tert-butyl-5-chloro-6-oxopyridazin-4-yl)oxymethyl]phenyl]methoxy]ethyl methyl carbonate is sourced from PubChem (CID 90062832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).