4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid

C28H32N2O3 — CID 22014008

IUPAC4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(C(OCCCC2CCCCC2)c2ccnnc2)ccc1C(=O)O
InChIInChI=1S/C28H32N2O3/c1-20-8-5-6-12-24(20)26-18-22(13-14-25(26)28(31)32)27(23-15-16-29-30-19-23)33-17-7-11-21-9-3-2-4-10-21/h5-6,8,12-16,18-19,21,27H,2-4,7,9-11,17H2,1H3,(H,31,32)
InChIKeyKKXPGCFWFDFUPE-UHFFFAOYSA-N
MW444.58 g/mol
LogP6.62
Rot. Bonds9

About 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid

4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid (PubChem CID 22014008) has the molecular formula C28H32N2O3 and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid.

Molecular Properties

Compound Name4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid
PubChem CID22014008
Molecular FormulaC28H32N2O3
Molecular Weight444.58 g/mol
Exact Mass444.24
IUPAC Name4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid
SMILESCc1ccccc1-c1cc(C(OCCCC2CCCCC2)c2ccnnc2)ccc1C(=O)O
InChIInChI=1S/C28H32N2O3/c1-20-8-5-6-12-24(20)26-18-22(13-14-25(26)28(31)32)27(23-15-16-29-30-19-23)33-17-7-11-21-9-3-2-4-10-21/h5-6,8,12-16,18-19,21,27H,2-4,7,9-11,17H2,1H3,(H,31,32)
InChIKeyKKXPGCFWFDFUPE-UHFFFAOYSA-N
XLogP6.62
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 ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid?
The IUPAC name of 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid (CID 22014008) is 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid.
What is the SMILES notation for 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid?
The canonical SMILES for 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid is Cc1ccccc1-c1cc(C(OCCCC2CCCCC2)c2ccnnc2)ccc1C(=O)O.
What is the InChIKey of 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid?
The InChIKey is KKXPGCFWFDFUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O3/c1-20-8-5-6-12-24(20)26-18-22(13-14-25(26)28(31)32)27(23-15-16-29-30-19-23)33-17-7-11-21-9-3-2-4-10-21/h5-6,8,12-16,18-19,21,27H,2-4,7,9-11,17H2,1H3,(H,31,32).
What are the key properties of 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid?
4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid has a molecular weight of 444.58 g/mol, XLogP of 6.62, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-cyclohexylpropoxy(pyridazin-4-yl)methyl]-2-(2-methylphenyl)benzoic acid is sourced from PubChem (CID 22014008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).