methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate

C21H16Cl2N2O4 — CID 12688587

IUPACmethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C21H16Cl2N2O4/c1-12(26)18-19(13-3-7-15(22)8-4-13)20(14-5-9-16(23)10-6-14)24-25(21(18)28)11-17(27)29-2/h3-10H,11H2,1-2H3
InChIKeyOAZHIGHAHFEANM-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.26
Rot. Bonds5

About methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate

methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 12688587) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
PubChem CID12688587
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Namemethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate
SMILESCOC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C21H16Cl2N2O4/c1-12(26)18-19(13-3-7-15(22)8-4-13)20(14-5-9-16(23)10-6-14)24-25(21(18)28)11-17(27)29-2/h3-10H,11H2,1-2H3
InChIKeyOAZHIGHAHFEANM-UHFFFAOYSA-N
XLogP4.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate (CID 12688587) is methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate is COC(=O)Cn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O.
What is the InChIKey of methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is OAZHIGHAHFEANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c1-12(26)18-19(13-3-7-15(22)8-4-13)20(14-5-9-16(23)10-6-14)24-25(21(18)28)11-17(27)29-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate?
methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 431.28 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 12688587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).