4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid

C28H32N2O3 — CID 59949442

IUPAC4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2ccnnc2)ccc1C(=O)O
InChIInChI=1S/C28H32N2O3/c1-20-7-5-6-10-24(20)26-17-22(11-13-25(26)28(31)32)19-33-27(23-15-16-29-30-18-23)14-12-21-8-3-2-4-9-21/h5-7,10-11,13,15-18,21,27H,2-4,8-9,12,14,19H2,1H3,(H,31,32)
InChIKeyBJRGXZNCUJYGAR-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.77
Rot. Bonds9

About 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid

4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid (PubChem CID 59949442) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid
PubChem CID59949442
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(COC(CCC2CCCCC2)c2ccnnc2)ccc1C(=O)O
InChIInChI=1S/C28H32N2O3/c1-20-7-5-6-10-24(20)26-17-22(11-13-25(26)28(31)32)19-33-27(23-15-16-29-30-18-23)14-12-21-8-3-2-4-9-21/h5-7,10-11,13,15-18,21,27H,2-4,8-9,12,14,19H2,1H3,(H,31,32)
InChIKeyBJRGXZNCUJYGAR-UHFFFAOYSA-N
XLogP6.77
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid (CID 59949442) is 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1cc(COC(CCC2CCCCC2)c2ccnnc2)ccc1C(=O)O.
What is the InChIKey of 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is BJRGXZNCUJYGAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-20-7-5-6-10-24(20)26-17-22(11-13-25(26)28(31)32)19-33-27(23-15-16-29-30-18-23)14-12-21-8-3-2-4-9-21/h5-7,10-11,13,15-18,21,27H,2-4,8-9,12,14,19H2,1H3,(H,31,32).
What are the key properties of 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid?
4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 444.58 g/mol, XLogP of 6.77, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclohexyl-1-pyridazin-4-ylpropoxy)methyl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 59949442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).