ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate

C18H18ClN3O4 — CID 10595654

IUPACethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate
SMILESCCOC(=O)CCCn1nc(-c2ccc(Cl)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C18H18ClN3O4/c1-3-25-14(23)5-4-10-22-18(24)17-15(11(2)26-21-17)16(20-22)12-6-8-13(19)9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyGPEZLFPIZVCPLK-UHFFFAOYSA-N
MW375.81 g/mol
LogP3.36
Rot. Bonds6

About ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate

ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate (PubChem CID 10595654) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate
PubChem CID10595654
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Nameethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate
SMILESCCOC(=O)CCCn1nc(-c2ccc(Cl)cc2)c2c(C)onc2c1=O
InChIInChI=1S/C18H18ClN3O4/c1-3-25-14(23)5-4-10-22-18(24)17-15(11(2)26-21-17)16(20-22)12-6-8-13(19)9-7-12/h6-9H,3-5,10H2,1-2H3
InChIKeyGPEZLFPIZVCPLK-UHFFFAOYSA-N
XLogP3.36
TPSA87.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate?
The IUPAC name of ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate (CID 10595654) is ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate?
The canonical SMILES for ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate is CCOC(=O)CCCn1nc(-c2ccc(Cl)cc2)c2c(C)onc2c1=O.
What is the InChIKey of ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate?
The InChIKey is GPEZLFPIZVCPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c1-3-25-14(23)5-4-10-22-18(24)17-15(11(2)26-21-17)16(20-22)12-6-8-13(19)9-7-12/h6-9H,3-5,10H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate?
ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate has a molecular weight of 375.81 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-chlorophenyl)-3-methyl-7-oxo-[1,2]oxazolo[3,4-d]pyridazin-6-yl]butanoate is sourced from PubChem (CID 10595654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).