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

C31H30Br2Cl2N4O8 — CID 161347637

IUPAC3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)n[nH]c1=O.CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H16Br2N2O4.C15H14Cl2N2O4/c1-8(2)10-7-13(19-20-16(10)23)24-15-11(17)5-9(6-12(15)18)3-4-14(21)22;1-7(2)9-6-12(18-19-15(9)22)23-14-10(16)3-8(4-11(14)17)5-13(20)21/h5-8H,3-4H2,1-2H3,(H,20,23)(H,21,22);3-4,6-7H,5H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVNNAYWAXUULSET-UHFFFAOYSA-N
MW817.31 g/mol
LogP7.85
Rot. Bonds11

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

3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid (PubChem CID 161347637) has the molecular formula C31H30Br2Cl2N4O8 and a molecular weight of 817.31 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
PubChem CID161347637
Molecular FormulaC31H30Br2Cl2N4O8
Molecular Weight817.31 g/mol
Exact Mass813.98
IUPAC Name3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
SMILESCC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)n[nH]c1=O.CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O
InChIInChI=1S/C16H16Br2N2O4.C15H14Cl2N2O4/c1-8(2)10-7-13(19-20-16(10)23)24-15-11(17)5-9(6-12(15)18)3-4-14(21)22;1-7(2)9-6-12(18-19-15(9)22)23-14-10(16)3-8(4-11(14)17)5-13(20)21/h5-8H,3-4H2,1-2H3,(H,20,23)(H,21,22);3-4,6-7H,5H2,1-2H3,(H,19,22)(H,20,21)
InChIKeyVNNAYWAXUULSET-UHFFFAOYSA-N
XLogP7.85
TPSA184.56 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.31
LogP ≤ 57.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid with MolForge

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Related Compounds

2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid
CID 15981207
3-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]anilino]butanoic acid
CID 155296007
[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]boronic acid
CID 155637453
3-(2,6-dichlorophenoxy)-5-propan-2-yl-1H-pyridazin-6-one
CID 141161888
3-(4-amino-2-chloro-6-hydroxyphenoxy)-5-propan-2-yl-1H-pyridazin-6-one
CID 177323780
3-(4-amino-2-bromo-6-chlorophenoxy)-5-(1,1,1,3,3,3-hexadeuteriopropan-2-yl)-1H-pyridazin-6-one
CID 156635863
2-[3-chloro-5-methyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3-[3,5-dimethyl-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]butanedioic acid
CID 91399578
1-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-2-methylcyclopropane-1-carboxylic acid
CID 175418628
2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-3,5-dioxo-1,2,4-triazine-6-carboxylic acid
CID 59834482
5-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]-1,2-oxazol-3-one
CID 146402576
N-[3,5-dichloro-2-fluoro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetamide
CID 153374508
3-[2,6-dichloro-4-(diethoxyphosphorylmethoxy)phenoxy]-5-propan-2-yl-1H-pyridazin-6-one
CID 175072246

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid?
The IUPAC name of 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid (CID 161347637) is 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid is CC(C)c1cc(Oc2c(Br)cc(CCC(=O)O)cc2Br)n[nH]c1=O.CC(C)c1cc(Oc2c(Cl)cc(CC(=O)O)cc2Cl)n[nH]c1=O.
What is the InChIKey of 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid?
The InChIKey is VNNAYWAXUULSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Br2N2O4.C15H14Cl2N2O4/c1-8(2)10-7-13(19-20-16(10)23)24-15-11(17)5-9(6-12(15)18)3-4-14(21)22;1-7(2)9-6-12(18-19-15(9)22)23-14-10(16)3-8(4-11(14)17)5-13(20)21/h5-8H,3-4H2,1-2H3,(H,20,23)(H,21,22);3-4,6-7H,5H2,1-2H3,(H,19,22)(H,20,21).
What are the key properties of 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid?
3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid has a molecular weight of 817.31 g/mol, XLogP of 7.85, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]propanoic acid;2-[3,5-dichloro-4-[(6-oxo-5-propan-2-yl-1H-pyridazin-3-yl)oxy]phenyl]acetic acid is sourced from PubChem (CID 161347637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).