2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid

C15H15Cl2N3O4 — CID 15981235

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C15H15Cl2N3O4/c1-7(2)9-5-12(19-20-15(9)23)24-14-10(16)3-8(4-11(14)17)18-6-13(21)22/h3-5,7,18H,6H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBDVULFJNTQUGRM-UHFFFAOYSA-N
MW372.21 g/mol
LogP3.49
Rot. Bonds6

About 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid (PubChem CID 15981235) has the molecular formula C15H15Cl2N3O4 and a molecular weight of 372.21 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid
PubChem CID15981235
Molecular FormulaC15H15Cl2N3O4
Molecular Weight372.21 g/mol
Exact Mass371.04
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C15H15Cl2N3O4/c1-7(2)9-5-12(19-20-15(9)23)24-14-10(16)3-8(4-11(14)17)18-6-13(21)22/h3-5,7,18H,6H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyBDVULFJNTQUGRM-UHFFFAOYSA-N
XLogP3.49
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.21
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid (CID 15981235) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(NCC(=O)O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid?
The InChIKey is BDVULFJNTQUGRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O4/c1-7(2)9-5-12(19-20-15(9)23)24-14-10(16)3-8(4-11(14)17)18-6-13(21)22/h3-5,7,18H,6H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid has a molecular weight of 372.21 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]acetic acid is sourced from PubChem (CID 15981235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).