[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate

C18H19ClN2O6 — CID 90398358

IUPAC[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate
SMILESCCOC(=O)CCn1nc(OC(=O)c2c(Cl)ccc(C)c2OC)ccc1=O
InChIInChI=1S/C18H19ClN2O6/c1-4-26-15(23)9-10-21-14(22)8-7-13(20-21)27-18(24)16-12(19)6-5-11(2)17(16)25-3/h5-8H,4,9-10H2,1-3H3
InChIKeyLETCZOUWLPOQNY-UHFFFAOYSA-N
MW394.81 g/mol
LogP2.39
Rot. Bonds7

About [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate

[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate (PubChem CID 90398358) has the molecular formula C18H19ClN2O6 and a molecular weight of 394.81 g/mol. Its IUPAC name is [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Name[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate
PubChem CID90398358
Molecular FormulaC18H19ClN2O6
Molecular Weight394.81 g/mol
Exact Mass394.09
IUPAC Name[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate
SMILESCCOC(=O)CCn1nc(OC(=O)c2c(Cl)ccc(C)c2OC)ccc1=O
InChIInChI=1S/C18H19ClN2O6/c1-4-26-15(23)9-10-21-14(22)8-7-13(20-21)27-18(24)16-12(19)6-5-11(2)17(16)25-3/h5-8H,4,9-10H2,1-3H3
InChIKeyLETCZOUWLPOQNY-UHFFFAOYSA-N
XLogP2.39
TPSA96.72 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.81
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate?
The IUPAC name of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate (CID 90398358) is [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate.
What is the SMILES notation for [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate?
The canonical SMILES for [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate is CCOC(=O)CCn1nc(OC(=O)c2c(Cl)ccc(C)c2OC)ccc1=O.
What is the InChIKey of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate?
The InChIKey is LETCZOUWLPOQNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O6/c1-4-26-15(23)9-10-21-14(22)8-7-13(20-21)27-18(24)16-12(19)6-5-11(2)17(16)25-3/h5-8H,4,9-10H2,1-3H3.
What are the key properties of [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate?
[1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate has a molecular weight of 394.81 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-ethoxy-3-oxopropyl)-6-oxopyridazin-3-yl] 6-chloro-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 90398358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).