2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid

C20H18N2O3 — CID 22014158

IUPAC2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid
SMILESCc1ccccc1-c1cc(COCc2ccnnc2)ccc1C(=O)O
InChIInChI=1S/C20H18N2O3/c1-14-4-2-3-5-17(14)19-10-15(6-7-18(19)20(23)24)12-25-13-16-8-9-21-22-11-16/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyGSMVAXIPMPOKDN-UHFFFAOYSA-N
MW334.38 g/mol
LogP3.87
Rot. Bonds6

About 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid

2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid (PubChem CID 22014158) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid
PubChem CID22014158
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid
SMILESCc1ccccc1-c1cc(COCc2ccnnc2)ccc1C(=O)O
InChIInChI=1S/C20H18N2O3/c1-14-4-2-3-5-17(14)19-10-15(6-7-18(19)20(23)24)12-25-13-16-8-9-21-22-11-16/h2-11H,12-13H2,1H3,(H,23,24)
InChIKeyGSMVAXIPMPOKDN-UHFFFAOYSA-N
XLogP3.87
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid?
The IUPAC name of 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid (CID 22014158) is 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid.
What is the SMILES notation for 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid?
The canonical SMILES for 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid is Cc1ccccc1-c1cc(COCc2ccnnc2)ccc1C(=O)O.
What is the InChIKey of 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid?
The InChIKey is GSMVAXIPMPOKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-14-4-2-3-5-17(14)19-10-15(6-7-18(19)20(23)24)12-25-13-16-8-9-21-22-11-16/h2-11H,12-13H2,1H3,(H,23,24).
What are the key properties of 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid?
2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)-4-(pyridazin-4-ylmethoxymethyl)benzoic acid is sourced from PubChem (CID 22014158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).