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

C27H20Cl2N2O4 — CID 54510230

IUPACethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C27H20Cl2N2O4/c1-3-35-27(34)21-6-4-5-7-22(21)31-26(33)23(16(2)32)24(17-8-12-19(28)13-9-17)25(30-31)18-10-14-20(29)15-11-18/h4-15H,3H2,1-2H3
InChIKeyYIOQRTNHTKKETO-UHFFFAOYSA-N
MW507.37 g/mol
LogP6.25
Rot. Bonds6

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

ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate (PubChem CID 54510230) has the molecular formula C27H20Cl2N2O4 and a molecular weight of 507.37 g/mol. Its IUPAC name is ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
PubChem CID54510230
Molecular FormulaC27H20Cl2N2O4
Molecular Weight507.37 g/mol
Exact Mass506.08
IUPAC Nameethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate
SMILESCCOC(=O)c1ccccc1-n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O
InChIInChI=1S/C27H20Cl2N2O4/c1-3-35-27(34)21-6-4-5-7-22(21)31-26(33)23(16(2)32)24(17-8-12-19(28)13-9-17)25(30-31)18-10-14-20(29)15-11-18/h4-15H,3H2,1-2H3
InChIKeyYIOQRTNHTKKETO-UHFFFAOYSA-N
XLogP6.25
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.37
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate?
The IUPAC name of ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate (CID 54510230) is ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate.
What is the SMILES notation for ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate?
The canonical SMILES for ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate is CCOC(=O)c1ccccc1-n1nc(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)c(C(C)=O)c1=O.
What is the InChIKey of ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate?
The InChIKey is YIOQRTNHTKKETO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20Cl2N2O4/c1-3-35-27(34)21-6-4-5-7-22(21)31-26(33)23(16(2)32)24(17-8-12-19(28)13-9-17)25(30-31)18-10-14-20(29)15-11-18/h4-15H,3H2,1-2H3.
What are the key properties of ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate?
ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate has a molecular weight of 507.37 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]benzoate is sourced from PubChem (CID 54510230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).