3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid

C18H14N2O4 — CID 90017764

IUPAC3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)ccc2Oc2ccccc2)ccc1=O
InChIInChI=1S/C18H14N2O4/c1-20-17(21)10-8-15(19-20)14-11-12(18(22)23)7-9-16(14)24-13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)
InChIKeyGQVQIDSNKPPULC-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.94
Rot. Bonds4

About 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid

3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid (PubChem CID 90017764) has the molecular formula C18H14N2O4 and a molecular weight of 322.32 g/mol. Its IUPAC name is 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid.

Molecular Properties

Compound Name3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid
PubChem CID90017764
Molecular FormulaC18H14N2O4
Molecular Weight322.32 g/mol
Exact Mass322.10
IUPAC Name3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid
SMILESCn1nc(-c2cc(C(=O)O)ccc2Oc2ccccc2)ccc1=O
InChIInChI=1S/C18H14N2O4/c1-20-17(21)10-8-15(19-20)14-11-12(18(22)23)7-9-16(14)24-13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23)
InChIKeyGQVQIDSNKPPULC-UHFFFAOYSA-N
XLogP2.94
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzamide
CID 90017256
3,4-diphenoxybenzoic acid
CID 70590459
methyl 1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazine-4-carboxylate
CID 140623641
biphenylene-2,6-dicarboxylic acid;phenoxybenzene;hydrochloride
CID 70598821
3-(1-methylpyrazol-3-yl)-4-(trifluoromethoxy)benzoic acid
CID 118392441
3-(4-methyl-6-oxo-1H-pyridazin-3-yl)-4-phenoxybenzamide
CID 90017984
N-methyl-3-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]benzamide
CID 140623694
tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
CID 90025783
2-methyl-6-(4-phenylphenyl)pyridazin-3-one
CID 57150273
3-chlorosulfonyl-4-phenoxybenzoic acid
CID 125468626
1-methyl-6-oxo-N-(4-phenoxyphenyl)pyridazine-3-carboxamide
CID 7914842
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236

Frequently Asked Questions

What is the IUPAC name of 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid?
The IUPAC name of 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid (CID 90017764) is 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid.
What is the SMILES notation for 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid?
The canonical SMILES for 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid is Cn1nc(-c2cc(C(=O)O)ccc2Oc2ccccc2)ccc1=O.
What is the InChIKey of 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid?
The InChIKey is GQVQIDSNKPPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4/c1-20-17(21)10-8-15(19-20)14-11-12(18(22)23)7-9-16(14)24-13-5-3-2-4-6-13/h2-11H,1H3,(H,22,23).
What are the key properties of 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid?
3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid has a molecular weight of 322.32 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methyl-6-oxopyridazin-3-yl)-4-phenoxybenzoic acid is sourced from PubChem (CID 90017764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).