4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid

C25H21N3O4 — CID 42830232

IUPAC4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid
SMILESCc1cccc(Oc2cnn(-c3ccccc3)c(=O)c2Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C25H21N3O4/c1-16-7-6-10-21(17(16)2)32-22-15-26-28(20-8-4-3-5-9-20)24(29)23(22)27-19-13-11-18(12-14-19)25(30)31/h3-15,27H,1-2H3,(H,30,31)
InChIKeyBFQBRPKRIXWKFA-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.08
Rot. Bonds6

About 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid

4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid (PubChem CID 42830232) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid
PubChem CID42830232
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid
SMILESCc1cccc(Oc2cnn(-c3ccccc3)c(=O)c2Nc2ccc(C(=O)O)cc2)c1C
InChIInChI=1S/C25H21N3O4/c1-16-7-6-10-21(17(16)2)32-22-15-26-28(20-8-4-3-5-9-20)24(29)23(22)27-19-13-11-18(12-14-19)25(30)31/h3-15,27H,1-2H3,(H,30,31)
InChIKeyBFQBRPKRIXWKFA-UHFFFAOYSA-N
XLogP5.08
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 46003492
5-(2,3-dimethylphenoxy)-4-[4-(4-ethylpiperazine-1-carbonyl)anilino]-2-(4-methoxyphenyl)pyridazin-3-one
CID 46006285
N-benzyl-4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-methylbenzamide
CID 42836858
4-[3-(4-acetylpiperazine-1-carbonyl)anilino]-5-(2,3-dimethylphenoxy)-2-(4-methoxyphenyl)pyridazin-3-one
CID 46006272
4-[(3-oxo-5-phenoxy-2-phenylpyridazin-4-yl)amino]-N-propylbenzamide
CID 42831437
4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]-N-(2-morpholin-4-ylethyl)benzamide
CID 46006577
4-[[5-(2,3-dimethylphenoxy)-2-methyl-3-oxopyridazin-4-yl]amino]-N-(pyridin-3-ylmethyl)benzamide
CID 46148880
ethyl 1-[4-[[2-(4-fluorophenyl)-5-(2-methylphenoxy)-3-oxopyridazin-4-yl]amino]benzoyl]piperidine-3-carboxylate
CID 42836857
3-[[5-(3-chlorophenoxy)-2-(3-chlorophenyl)-3-oxopyridazin-4-yl]amino]benzoic acid
CID 42830238
N-cyclopropyl-3-[[5-(3,5-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzamide
CID 46146590
4-(2,3-dimethylphenoxy)benzoic acid
CID 20987074
5-(4-fluorophenoxy)-2-(4-fluorophenyl)-4-[4-(morpholine-4-carbonyl)anilino]pyridazin-3-one
CID 46006326

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid (CID 42830232) is 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid is Cc1cccc(Oc2cnn(-c3ccccc3)c(=O)c2Nc2ccc(C(=O)O)cc2)c1C.
What is the InChIKey of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid?
The InChIKey is BFQBRPKRIXWKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-16-7-6-10-21(17(16)2)32-22-15-26-28(20-8-4-3-5-9-20)24(29)23(22)27-19-13-11-18(12-14-19)25(30)31/h3-15,27H,1-2H3,(H,30,31).
What are the key properties of 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid?
4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid has a molecular weight of 427.46 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2,3-dimethylphenoxy)-3-oxo-2-phenylpyridazin-4-yl]amino]benzoic acid is sourced from PubChem (CID 42830232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).