4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid

C26H21N3O5 — CID 118454587

IUPAC4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3C(=O)n3ccccc3=O)cc2)nn1
InChIInChI=1S/C26H21N3O5/c1-16(2)21-12-13-22(28-27-21)17-6-9-19(10-7-17)34-23-15-18(26(32)33)8-11-20(23)25(31)29-14-4-3-5-24(29)30/h3-16H,1-2H3,(H,32,33)
InChIKeyCTVOMTLLMKWUBH-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.61
Rot. Bonds6

About 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid

4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (PubChem CID 118454587) has the molecular formula C26H21N3O5 and a molecular weight of 455.47 g/mol. Its IUPAC name is 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.

Molecular Properties

Compound Name4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
PubChem CID118454587
Molecular FormulaC26H21N3O5
Molecular Weight455.47 g/mol
Exact Mass455.15
IUPAC Name4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid
SMILESCC(C)c1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3C(=O)n3ccccc3=O)cc2)nn1
InChIInChI=1S/C26H21N3O5/c1-16(2)21-12-13-22(28-27-21)17-6-9-19(10-7-17)34-23-15-18(26(32)33)8-11-20(23)25(31)29-14-4-3-5-24(29)30/h3-16H,1-2H3,(H,32,33)
InChIKeyCTVOMTLLMKWUBH-UHFFFAOYSA-N
XLogP4.61
TPSA111.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The IUPAC name of 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid (CID 118454587) is 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid.
What is the SMILES notation for 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The canonical SMILES for 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is CC(C)c1ccc(-c2ccc(Oc3cc(C(=O)O)ccc3C(=O)n3ccccc3=O)cc2)nn1.
What is the InChIKey of 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
The InChIKey is CTVOMTLLMKWUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O5/c1-16(2)21-12-13-22(28-27-21)17-6-9-19(10-7-17)34-23-15-18(26(32)33)8-11-20(23)25(31)29-14-4-3-5-24(29)30/h3-16H,1-2H3,(H,32,33).
What are the key properties of 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid?
4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid has a molecular weight of 455.47 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-oxopyridine-1-carbonyl)-3-[4-(6-propan-2-ylpyridazin-3-yl)phenoxy]benzoic acid is sourced from PubChem (CID 118454587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).