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

C21H16Cl2N2O4 — CID 3061054

IUPAC2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC=O)c1=O
InChIInChI=1S/C21H16Cl2N2O4/c1-13(27)18-19(14-2-6-16(22)7-3-14)20(15-4-8-17(23)9-5-15)24-25(21(18)28)10-11-29-12-26/h2-9,12H,10-11H2,1H3
InChIKeyJYGICDRMWDXYQB-UHFFFAOYSA-N
MW431.28 g/mol
LogP4.26
Rot. Bonds7

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

2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate (PubChem CID 3061054) has the molecular formula C21H16Cl2N2O4 and a molecular weight of 431.28 g/mol. Its IUPAC name is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate.

Molecular Properties

Compound Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate
PubChem CID3061054
Molecular FormulaC21H16Cl2N2O4
Molecular Weight431.28 g/mol
Exact Mass430.05
IUPAC Name2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate
SMILESCC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC=O)c1=O
InChIInChI=1S/C21H16Cl2N2O4/c1-13(27)18-19(14-2-6-16(22)7-3-14)20(15-4-8-17(23)9-5-15)24-25(21(18)28)10-11-29-12-26/h2-9,12H,10-11H2,1H3
InChIKeyJYGICDRMWDXYQB-UHFFFAOYSA-N
XLogP4.26
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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]ethyl formate?
The IUPAC name of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate (CID 3061054) is 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate.
What is the SMILES notation for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate?
The canonical SMILES for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate is CC(=O)c1c(-c2ccc(Cl)cc2)c(-c2ccc(Cl)cc2)nn(CCOC=O)c1=O.
What is the InChIKey of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate?
The InChIKey is JYGICDRMWDXYQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O4/c1-13(27)18-19(14-2-6-16(22)7-3-14)20(15-4-8-17(23)9-5-15)24-25(21(18)28)10-11-29-12-26/h2-9,12H,10-11H2,1H3.
What are the key properties of 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate?
2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate has a molecular weight of 431.28 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-3,4-bis(4-chlorophenyl)-6-oxopyridazin-1-yl]ethyl formate is sourced from PubChem (CID 3061054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).