4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid

C23H16N2O3 — CID 10361659

IUPAC4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid
SMILESO=C(O)c1ccc(CC#Cn2nccc(C#CCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H16N2O3/c26-22-20(10-4-8-18-6-2-1-3-7-18)15-16-24-25(22)17-5-9-19-11-13-21(14-12-19)23(27)28/h1-3,6-7,11-16H,8-9H2,(H,27,28)
InChIKeyJVAWZKATVRYDDZ-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.59
Rot. Bonds3

About 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid

4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid (PubChem CID 10361659) has the molecular formula C23H16N2O3 and a molecular weight of 368.39 g/mol. Its IUPAC name is 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid
PubChem CID10361659
Molecular FormulaC23H16N2O3
Molecular Weight368.39 g/mol
Exact Mass368.12
IUPAC Name4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid
SMILESO=C(O)c1ccc(CC#Cn2nccc(C#CCc3ccccc3)c2=O)cc1
InChIInChI=1S/C23H16N2O3/c26-22-20(10-4-8-18-6-2-1-3-7-18)15-16-24-25(22)17-5-9-19-11-13-21(14-12-19)23(27)28/h1-3,6-7,11-16H,8-9H2,(H,27,28)
InChIKeyJVAWZKATVRYDDZ-UHFFFAOYSA-N
XLogP2.59
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid?
The IUPAC name of 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid (CID 10361659) is 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid.
What is the SMILES notation for 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid?
The canonical SMILES for 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid is O=C(O)c1ccc(CC#Cn2nccc(C#CCc3ccccc3)c2=O)cc1.
What is the InChIKey of 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid?
The InChIKey is JVAWZKATVRYDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N2O3/c26-22-20(10-4-8-18-6-2-1-3-7-18)15-16-24-25(22)17-5-9-19-11-13-21(14-12-19)23(27)28/h1-3,6-7,11-16H,8-9H2,(H,27,28).
What are the key properties of 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid?
4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid has a molecular weight of 368.39 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-oxo-5-(3-phenylprop-1-ynyl)pyridazin-1-yl]prop-2-ynyl]benzoic acid is sourced from PubChem (CID 10361659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).