(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

C24H17ClN2O3 — CID 18268100

IUPAC(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)Oc2ccc(-c3ccccc3)cc2)nn1-c1ccccc1Cl
InChIInChI=1S/C24H17ClN2O3/c1-16-15-22(28)23(26-27(16)21-10-6-5-9-20(21)25)24(29)30-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyXCBGTEOUPICKME-UHFFFAOYSA-N
MW416.86 g/mol
LogP5.08
Rot. Bonds4

About (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate

(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (PubChem CID 18268100) has the molecular formula C24H17ClN2O3 and a molecular weight of 416.86 g/mol. Its IUPAC name is (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
PubChem CID18268100
Molecular FormulaC24H17ClN2O3
Molecular Weight416.86 g/mol
Exact Mass416.09
IUPAC Name(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate
SMILESCc1cc(=O)c(C(=O)Oc2ccc(-c3ccccc3)cc2)nn1-c1ccccc1Cl
InChIInChI=1S/C24H17ClN2O3/c1-16-15-22(28)23(26-27(16)21-10-6-5-9-20(21)25)24(29)30-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15H,1H3
InChIKeyXCBGTEOUPICKME-UHFFFAOYSA-N
XLogP5.08
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.86
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The IUPAC name of (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate (CID 18268100) is (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate.
What is the SMILES notation for (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The canonical SMILES for (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is Cc1cc(=O)c(C(=O)Oc2ccc(-c3ccccc3)cc2)nn1-c1ccccc1Cl.
What is the InChIKey of (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
The InChIKey is XCBGTEOUPICKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClN2O3/c1-16-15-22(28)23(26-27(16)21-10-6-5-9-20(21)25)24(29)30-19-13-11-18(12-14-19)17-7-3-2-4-8-17/h2-15H,1H3.
What are the key properties of (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate?
(4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate has a molecular weight of 416.86 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 1-(2-chlorophenyl)-6-methyl-4-oxopyridazine-3-carboxylate is sourced from PubChem (CID 18268100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).