2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid

C26H26ClFN2O4 — CID 46833878

IUPAC2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C26H26ClFN2O4/c27-20-10-11-21(23(28)12-20)26-22(19-4-2-1-3-5-19)13-24(31)30(29-26)14-17-6-8-18(9-7-17)15-34-16-25(32)33/h1-5,10-13,17-18H,6-9,14-16H2,(H,32,33)
InChIKeyTYZAQTKTBWWVTB-UHFFFAOYSA-N
MW484.96 g/mol
LogP5.28
Rot. Bonds8

About 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid

2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46833878) has the molecular formula C26H26ClFN2O4 and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46833878
Molecular FormulaC26H26ClFN2O4
Molecular Weight484.96 g/mol
Exact Mass484.16
IUPAC Name2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C26H26ClFN2O4/c27-20-10-11-21(23(28)12-20)26-22(19-4-2-1-3-5-19)13-24(31)30(29-26)14-17-6-8-18(9-7-17)15-34-16-25(32)33/h1-5,10-13,17-18H,6-9,14-16H2,(H,32,33)
InChIKeyTYZAQTKTBWWVTB-UHFFFAOYSA-N
XLogP5.28
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.96
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46833878) is 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccccc3)cc2=O)CC1.
What is the InChIKey of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is TYZAQTKTBWWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4/c27-20-10-11-21(23(28)12-20)26-22(19-4-2-1-3-5-19)13-24(31)30(29-26)14-17-6-8-18(9-7-17)15-34-16-25(32)33/h1-5,10-13,17-18H,6-9,14-16H2,(H,32,33).
What are the key properties of 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 484.96 g/mol, XLogP of 5.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46833878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).