(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid

C16H16N2O4 — CID 82421391

IUPAC(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid
SMILESCC(C)c1ccc(-n2nc(/C=C/C(=O)O)c(O)cc2=O)cc1
InChIInChI=1S/C16H16N2O4/c1-10(2)11-3-5-12(6-4-11)18-15(20)9-14(19)13(17-18)7-8-16(21)22/h3-10,19H,1-2H3,(H,21,22)/b8-7+
InChIKeyYWCXLEWAWBQSHT-BQYQJAHWSA-N
MW300.31 g/mol
LogP2.16
Rot. Bonds4

About (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid

(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid (PubChem CID 82421391) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid
PubChem CID82421391
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid
SMILESCC(C)c1ccc(-n2nc(/C=C/C(=O)O)c(O)cc2=O)cc1
InChIInChI=1S/C16H16N2O4/c1-10(2)11-3-5-12(6-4-11)18-15(20)9-14(19)13(17-18)7-8-16(21)22/h3-10,19H,1-2H3,(H,21,22)/b8-7+
InChIKeyYWCXLEWAWBQSHT-BQYQJAHWSA-N
XLogP2.16
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluorophenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82421819
(E)-3-[1-(4-ethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82421129
1-(4-butylphenyl)-4-hydroxy-6-oxopyridazine-3-carbaldehyde
CID 82420645
2-[6-methyl-4-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]acetic acid
CID 82421430
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-(1-phenylethyl)pyridazine-3-carboxamide
CID 108791405
1-(4-bromophenyl)-4-hydroxy-6-oxo-N-propan-2-ylpyridazine-3-carboxamide
CID 108803932
(E)-3-[1-(3,5-dimethylphenyl)-6-methyl-4-oxopyridazin-3-yl]prop-2-enoic acid
CID 82421292
1-(4-bromophenyl)-6-oxo-3-propan-2-ylpyridazine-4-carboxylic acid
CID 84611043
5-cyclopropyl-1-(4-propan-2-ylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652462
N-(4-bromophenyl)-2-[6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]sulfanylacetamide
CID 46383917
3-phenylprop-2-enoic acid;1-(4-propan-2-ylphenyl)ethanamine
CID 70475958
ethyl 5-propan-2-yl-1-(4-propan-2-ylphenyl)pyrazole-3-carboxylate
CID 22831913

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid (CID 82421391) is (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid is CC(C)c1ccc(-n2nc(/C=C/C(=O)O)c(O)cc2=O)cc1.
What is the InChIKey of (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid?
The InChIKey is YWCXLEWAWBQSHT-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10(2)11-3-5-12(6-4-11)18-15(20)9-14(19)13(17-18)7-8-16(21)22/h3-10,19H,1-2H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid?
(E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid has a molecular weight of 300.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-hydroxy-6-oxo-1-(4-propan-2-ylphenyl)pyridazin-3-yl]prop-2-enoic acid is sourced from PubChem (CID 82421391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).