4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid

C19H13N3O4 — CID 54591572

IUPAC4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESCc1cc(=O)[nH]nc1-c1ccc2nc(-c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C19H13N3O4/c1-10-8-16(23)21-22-17(10)13-6-7-14-15(9-13)26-18(20-14)11-2-4-12(5-3-11)19(24)25/h2-9H,1H3,(H,21,23)(H,24,25)
InChIKeyCJRZLWZXPZTZBO-UHFFFAOYSA-N
MW347.33 g/mol
LogP3.25
Rot. Bonds3

About 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid

4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid (PubChem CID 54591572) has the molecular formula C19H13N3O4 and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid
PubChem CID54591572
Molecular FormulaC19H13N3O4
Molecular Weight347.33 g/mol
Exact Mass347.09
IUPAC Name4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid
SMILESCc1cc(=O)[nH]nc1-c1ccc2nc(-c3ccc(C(=O)O)cc3)oc2c1
InChIInChI=1S/C19H13N3O4/c1-10-8-16(23)21-22-17(10)13-6-7-14-15(9-13)26-18(20-14)11-2-4-12(5-3-11)19(24)25/h2-9H,1H3,(H,21,23)(H,24,25)
InChIKeyCJRZLWZXPZTZBO-UHFFFAOYSA-N
XLogP3.25
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Benzenamine, 4-(2-benzoxazolyl)-
CID 88733
Benzoxazole, 2-(phenylmethyl)-
CID 16179
2-p-Tolylbenzoxazole
CID 70039
2-(4-Biphenyl)-6-phenylbenzoxazole
CID 86930
Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
3-(6-Methyl-1,3-benzoxazol-2-YL)phenylamine
CID 721026
2-(4-Ethylphenyl)-1,3-benzoxazol-5-amine
CID 721074
4-(6-Methyl-benzooxazol-2-yl)-phenol
CID 834576
N-[4-(1,3-benzoxazol-2-yl)phenyl]acetamide
CID 762785
4-[(E)-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 6865735
4-(5-Ethyl-benzooxazol-2-yl)-phenylamine
CID 735943
2-Methyl-5-(5-methyl-1,3-benzoxazol-2-yl)aniline
CID 721050

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The IUPAC name of 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid (CID 54591572) is 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid is Cc1cc(=O)[nH]nc1-c1ccc2nc(-c3ccc(C(=O)O)cc3)oc2c1.
What is the InChIKey of 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid?
The InChIKey is CJRZLWZXPZTZBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O4/c1-10-8-16(23)21-22-17(10)13-6-7-14-15(9-13)26-18(20-14)11-2-4-12(5-3-11)19(24)25/h2-9H,1H3,(H,21,23)(H,24,25).
What are the key properties of 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid?
4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid has a molecular weight of 347.33 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-methyl-6-oxo-1H-pyridazin-3-yl)-1,3-benzoxazol-2-yl]benzoic acid is sourced from PubChem (CID 54591572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).