ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate

C24H22Cl2N2O4 — CID 12688592

IUPACethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)CCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C24H22Cl2N2O4/c1-3-32-20(30)5-4-14-28-24(31)21(15(2)29)22(16-6-10-18(25)11-7-16)23(27-28)17-8-12-19(26)13-9-17/h6-13H,3-5,14H2,1-2H3
InChIKeyXWMVJWRHPJVRLG-UHFFFAOYSA-N
MW473.36 g/mol
LogP5.43
Rot. Bonds8

About ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate

ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate (PubChem CID 12688592) has the molecular formula C24H22Cl2N2O4 and a molecular weight of 473.36 g/mol. Its IUPAC name is ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate
PubChem CID12688592
Molecular FormulaC24H22Cl2N2O4
Molecular Weight473.36 g/mol
Exact Mass472.10
IUPAC Nameethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate
SMILESCCOC(=O)CCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C24H22Cl2N2O4/c1-3-32-20(30)5-4-14-28-24(31)21(15(2)29)22(16-6-10-18(25)11-7-16)23(27-28)17-8-12-19(26)13-9-17/h6-13H,3-5,14H2,1-2H3
InChIKeyXWMVJWRHPJVRLG-UHFFFAOYSA-N
XLogP5.43
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.36
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate with MolForge

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Related Compounds

4-acetyl-2-(2'-hydroxyethyl)-5,6-bis(4-chlorophenyl)-2H-pyridazin-3-one
CID 100711
4-Acetyl-5,6-bis(4-chlorophenyl)-2-[2-(propan-2-ylamino)ethyl]pyridazin-3-one
CID 336676
4-Acetyl-2-(2-aminoethyl)-5,6-bis(4-chlorophenyl)pyridazin-3-one;hydrobromide
CID 12688606
3(2H)-Pyridazinone, 4-acetyl-5,6-bis(4-chlorophenyl)-2-(2-(formyloxy)ethyl)-
CID 3061054
1(6H)-Pyridazinebutanoic acid, 3,4-bis(4-chlorophenyl)-5-cyano-6-oxo-
CID 153670
4-Acetyl-5,6-bis(4-chlorophenyl)-2-(1-hydroxypropan-2-yl)pyridazin-3-one
CID 336606
N-{2-[5-Acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1(6H)-yl]ethyl}acetamide
CID 336672
4-Acetyl-5,6-bis(4-chlorophenyl)-2-(2-methoxyethyl)pyridazin-3-one
CID 336675
4-Acetyl-5,6-bis(4-chlorophenyl)-2-ethylpyridazin-3-one
CID 12688593
2-(2'-Dimethylaminoethyl)-4-Acetyl-5,6-Bis(p-Chlorophenyl)-2H-Pyridazin-3-One
CID 12688600
4-Acetyl-5,6-bis(4-chlorophenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one
CID 12688603
4-Acetyl-5,6-bis(4-chlorophenyl)-2-(2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 12688604

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate (CID 12688592) is ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate is CCOC(=O)CCCn1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O.
What is the InChIKey of ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate?
The InChIKey is XWMVJWRHPJVRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22Cl2N2O4/c1-3-32-20(30)5-4-14-28-24(31)21(15(2)29)22(16-6-10-18(25)11-7-16)23(27-28)17-8-12-19(26)13-9-17/h6-13H,3-5,14H2,1-2H3.
What are the key properties of ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate?
ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate has a molecular weight of 473.36 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]butanoate is sourced from PubChem (CID 12688592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).