3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid

C23H15Cl2N3O4 — CID 42830238

IUPAC3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c(Oc3cccc(Cl)c3)cnn(-c3cccc(Cl)c3)c2=O)c1
InChIInChI=1S/C23H15Cl2N3O4/c24-15-5-2-8-18(11-15)28-22(29)21(27-17-7-1-4-14(10-17)23(30)31)20(13-26-28)32-19-9-3-6-16(25)12-19/h1-13,27H,(H,30,31)
InChIKeyVCTMDPIJODJYAI-UHFFFAOYSA-N
MW468.30 g/mol
LogP5.77
Rot. Bonds6

About 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid

3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid (PubChem CID 42830238) has the molecular formula C23H15Cl2N3O4 and a molecular weight of 468.30 g/mol. Its IUPAC name is 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
PubChem CID42830238
Molecular FormulaC23H15Cl2N3O4
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2c(Oc3cccc(Cl)c3)cnn(-c3cccc(Cl)c3)c2=O)c1
InChIInChI=1S/C23H15Cl2N3O4/c24-15-5-2-8-18(11-15)28-22(29)21(27-17-7-1-4-14(10-17)23(30)31)20(13-26-28)32-19-9-3-6-16(25)12-19/h1-13,27H,(H,30,31)
InChIKeyVCTMDPIJODJYAI-UHFFFAOYSA-N
XLogP5.77
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid (CID 42830238) is 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid is O=C(O)c1cccc(Nc2c(Oc3cccc(Cl)c3)cnn(-c3cccc(Cl)c3)c2=O)c1.
What is the InChIKey of 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid?
The InChIKey is VCTMDPIJODJYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Cl2N3O4/c24-15-5-2-8-18(11-15)28-22(29)21(27-17-7-1-4-14(10-17)23(30)31)20(13-26-28)32-19-9-3-6-16(25)12-19/h1-13,27H,(H,30,31).
What are the key properties of 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid?
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid has a molecular weight of 468.30 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 42830238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).