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

C20H14Cl2N2O4 — CID 12688615

IUPAC2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C20H14Cl2N2O4/c1-11(25)17-18(12-2-6-14(21)7-3-12)19(13-4-8-15(22)9-5-13)23-24(20(17)28)10-16(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyAWHBHIKDELNPMA-UHFFFAOYSA-N
MW417.25 g/mol
LogP4.17
Rot. Bonds5

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

2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid (PubChem CID 12688615) has the molecular formula C20H14Cl2N2O4 and a molecular weight of 417.25 g/mol. Its IUPAC name is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
PubChem CID12688615
Molecular FormulaC20H14Cl2N2O4
Molecular Weight417.25 g/mol
Exact Mass416.03
IUPAC Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CC(=O)O)c1=O
InChIInChI=1S/C20H14Cl2N2O4/c1-11(25)17-18(12-2-6-14(21)7-3-12)19(13-4-8-15(22)9-5-13)23-24(20(17)28)10-16(26)27/h2-9H,10H2,1H3,(H,26,27)
InChIKeyAWHBHIKDELNPMA-UHFFFAOYSA-N
XLogP4.17
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.25
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The IUPAC name of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid (CID 12688615) is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid.
What is the SMILES notation for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The canonical SMILES for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid is CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CC(=O)O)c1=O.
What is the InChIKey of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
The InChIKey is AWHBHIKDELNPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2N2O4/c1-11(25)17-18(12-2-6-14(21)7-3-12)19(13-4-8-15(22)9-5-13)23-24(20(17)28)10-16(26)27/h2-9H,10H2,1H3,(H,26,27).
What are the key properties of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid?
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid has a molecular weight of 417.25 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]acetic acid is sourced from PubChem (CID 12688615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).