(2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid

C21H20N2O4 — CID 25004538

IUPAC(2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H](Oc1ccc(C)nn1)C(=O)O
InChIInChI=1S/C21H20N2O4/c1-15-13-14-18(23-22-15)27-19(20(24)25)21(26-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,19H,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyWHPHHRONGJXGNT-LJQANCHMSA-N
MW364.40 g/mol
LogP3.21
Rot. Bonds7

About (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid

(2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid (PubChem CID 25004538) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid
PubChem CID25004538
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name(2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid
SMILESCOC(c1ccccc1)(c1ccccc1)[C@H](Oc1ccc(C)nn1)C(=O)O
InChIInChI=1S/C21H20N2O4/c1-15-13-14-18(23-22-15)27-19(20(24)25)21(26-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,19H,1-2H3,(H,24,25)/t19-/m1/s1
InChIKeyWHPHHRONGJXGNT-LJQANCHMSA-N
XLogP3.21
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
The IUPAC name of (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid (CID 25004538) is (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid.
What is the SMILES notation for (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
The canonical SMILES for (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid is COC(c1ccccc1)(c1ccccc1)[C@H](Oc1ccc(C)nn1)C(=O)O.
What is the InChIKey of (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
The InChIKey is WHPHHRONGJXGNT-LJQANCHMSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-15-13-14-18(23-22-15)27-19(20(24)25)21(26-2,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14,19H,1-2H3,(H,24,25)/t19-/m1/s1.
What are the key properties of (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid?
(2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid has a molecular weight of 364.40 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methoxy-2-(6-methylpyridazin-3-yl)oxy-3,3-diphenylpropanoic acid is sourced from PubChem (CID 25004538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).