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

C26H27ClN2O4 — CID 46830689

IUPAC2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3Cl)c(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C26H27ClN2O4/c27-23-9-5-4-8-21(23)26-22(20-6-2-1-3-7-20)14-24(30)29(28-26)15-18-10-12-19(13-11-18)16-33-17-25(31)32/h1-9,14,18-19H,10-13,15-17H2,(H,31,32)
InChIKeyDBGAAVIOGQOUKU-UHFFFAOYSA-N
MW466.97 g/mol
LogP5.14
Rot. Bonds8

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

2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (PubChem CID 46830689) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.

Molecular Properties

Compound Name2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
PubChem CID46830689
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC Name2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid
SMILESO=C(O)COCC1CCC(Cn2nc(-c3ccccc3Cl)c(-c3ccccc3)cc2=O)CC1
InChIInChI=1S/C26H27ClN2O4/c27-23-9-5-4-8-21(23)26-22(20-6-2-1-3-7-20)14-24(30)29(28-26)15-18-10-12-19(13-11-18)16-33-17-25(31)32/h1-9,14,18-19H,10-13,15-17H2,(H,31,32)
InChIKeyDBGAAVIOGQOUKU-UHFFFAOYSA-N
XLogP5.14
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.97
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The IUPAC name of 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid (CID 46830689) is 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid.
What is the SMILES notation for 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The canonical SMILES for 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is O=C(O)COCC1CCC(Cn2nc(-c3ccccc3Cl)c(-c3ccccc3)cc2=O)CC1.
What is the InChIKey of 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
The InChIKey is DBGAAVIOGQOUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c27-23-9-5-4-8-21(23)26-22(20-6-2-1-3-7-20)14-24(30)29(28-26)15-18-10-12-19(13-11-18)16-33-17-25(31)32/h1-9,14,18-19H,10-13,15-17H2,(H,31,32).
What are the key properties of 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid?
2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid has a molecular weight of 466.97 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[3-(2-chlorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]cyclohexyl]methoxy]acetic acid is sourced from PubChem (CID 46830689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).