2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate

C18H20Cl2N2O4 — CID 59834451

IUPAC2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(Cl)c(Oc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2O4/c1-10(2)13-9-16(21-22(4)18(13)24)26-17-14(19)7-12(8-15(17)20)5-6-25-11(3)23/h7-10H,5-6H2,1-4H3
InChIKeyLOAYQQBGCHHMAK-UHFFFAOYSA-N
MW399.27 g/mol
LogP4.11
Rot. Bonds6

About 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate

2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate (PubChem CID 59834451) has the molecular formula C18H20Cl2N2O4 and a molecular weight of 399.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate
PubChem CID59834451
Molecular FormulaC18H20Cl2N2O4
Molecular Weight399.27 g/mol
Exact Mass398.08
IUPAC Name2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate
SMILESCC(=O)OCCc1cc(Cl)c(Oc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1
InChIInChI=1S/C18H20Cl2N2O4/c1-10(2)13-9-16(21-22(4)18(13)24)26-17-14(19)7-12(8-15(17)20)5-6-25-11(3)23/h7-10H,5-6H2,1-4H3
InChIKeyLOAYQQBGCHHMAK-UHFFFAOYSA-N
XLogP4.11
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.27
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate?
The IUPAC name of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate (CID 59834451) is 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate.
What is the SMILES notation for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate?
The canonical SMILES for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate is CC(=O)OCCc1cc(Cl)c(Oc2cc(C(C)C)c(=O)n(C)n2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate?
The InChIKey is LOAYQQBGCHHMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20Cl2N2O4/c1-10(2)13-9-16(21-22(4)18(13)24)26-17-14(19)7-12(8-15(17)20)5-6-25-11(3)23/h7-10H,5-6H2,1-4H3.
What are the key properties of 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate?
2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate has a molecular weight of 399.27 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(1-methyl-6-oxo-5-propan-2-ylpyridazin-3-yl)oxyphenyl]ethyl acetate is sourced from PubChem (CID 59834451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).