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

C26H26ClFN2O4 — CID 67421679

IUPAC2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1(Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccccc3)cc2=O)CCCCC1
InChIInChI=1S/C26H26ClFN2O4/c27-19-9-10-20(22(28)13-19)25-21(18-7-3-1-4-8-18)14-23(31)30(29-25)16-26(11-5-2-6-12-26)17-34-15-24(32)33/h1,3-4,7-10,13-14H,2,5-6,11-12,15-17H2,(H,32,33)
InChIKeyYCDQOPTUSLGQNR-UHFFFAOYSA-N
MW484.96 g/mol
LogP5.42
Rot. Bonds8

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

2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 67421679) has the molecular formula C26H26ClFN2O4 and a molecular weight of 484.96 g/mol. Its IUPAC name is 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID67421679
Molecular FormulaC26H26ClFN2O4
Molecular Weight484.96 g/mol
Exact Mass484.16
IUPAC Name2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1(Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccccc3)cc2=O)CCCCC1
InChIInChI=1S/C26H26ClFN2O4/c27-19-9-10-20(22(28)13-19)25-21(18-7-3-1-4-8-18)14-23(31)30(29-25)16-26(11-5-2-6-12-26)17-34-15-24(32)33/h1,3-4,7-10,13-14H,2,5-6,11-12,15-17H2,(H,32,33)
InChIKeyYCDQOPTUSLGQNR-UHFFFAOYSA-N
XLogP5.42
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 ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 67421679) is 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1(Cn2nc(-c3ccc(Cl)cc3F)c(-c3ccccc3)cc2=O)CCCCC1.
What is the InChIKey of 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is YCDQOPTUSLGQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClFN2O4/c27-19-9-10-20(22(28)13-19)25-21(18-7-3-1-4-8-18)14-23(31)30(29-25)16-26(11-5-2-6-12-26)17-34-15-24(32)33/h1,3-4,7-10,13-14H,2,5-6,11-12,15-17H2,(H,32,33).
What are the key properties of 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[1-[[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 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[3-(4-chloro-2-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 67421679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).