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

C15H14Cl2N2O5 — CID 59834505

IUPAC2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(OCC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C15H14Cl2N2O5/c1-7(2)9-5-12(18-19-15(9)22)24-14-10(16)3-8(4-11(14)17)23-6-13(20)21/h3-5,7H,6H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyMIRSMXMYOONLGB-UHFFFAOYSA-N
MW373.19 g/mol
LogP3.46
Rot. Bonds6

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

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid (PubChem CID 59834505) has the molecular formula C15H14Cl2N2O5 and a molecular weight of 373.19 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid
PubChem CID59834505
Molecular FormulaC15H14Cl2N2O5
Molecular Weight373.19 g/mol
Exact Mass372.03
IUPAC Name2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid
SMILESCC(C)c1cc(Oc2c(Cl)cc(OCC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C15H14Cl2N2O5/c1-7(2)9-5-12(18-19-15(9)22)24-14-10(16)3-8(4-11(14)17)23-6-13(20)21/h3-5,7H,6H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyMIRSMXMYOONLGB-UHFFFAOYSA-N
XLogP3.46
TPSA101.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.19
LogP ≤ 53.46
H-Bond Donors ≤ 52
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]phenoxy]acetic acid?
The IUPAC name of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid (CID 59834505) is 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid is CC(C)c1cc(Oc2c(Cl)cc(OCC(=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]phenoxy]acetic acid?
The InChIKey is MIRSMXMYOONLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O5/c1-7(2)9-5-12(18-19-15(9)22)24-14-10(16)3-8(4-11(14)17)23-6-13(20)21/h3-5,7H,6H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid?
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenoxy]acetic acid has a molecular weight of 373.19 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 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]phenoxy]acetic acid is sourced from PubChem (CID 59834505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).