2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one

C23H24N2O4 — CID 177380302

IUPAC2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one
SMILESCCCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIInChI=1S/C23H24N2O4/c1-2-3-4-5-10-21-16-12-11-15(13-18(16)23(28)29-21)25-22(27)14-19(24-25)17-8-6-7-9-20(17)26/h6-9,11-13,21,26H,2-5,10,14H2,1H3
InChIKeyKYBYNKLVXSIMHC-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.72
Rot. Bonds7

About 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one

2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one (PubChem CID 177380302) has the molecular formula C23H24N2O4 and a molecular weight of 392.46 g/mol. Its IUPAC name is 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one
PubChem CID177380302
Molecular FormulaC23H24N2O4
Molecular Weight392.46 g/mol
Exact Mass392.17
IUPAC Name2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one
SMILESCCCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21
InChIInChI=1S/C23H24N2O4/c1-2-3-4-5-10-21-16-12-11-15(13-18(16)23(28)29-21)25-22(27)14-19(24-25)17-8-6-7-9-20(17)26/h6-9,11-13,21,26H,2-5,10,14H2,1H3
InChIKeyKYBYNKLVXSIMHC-UHFFFAOYSA-N
XLogP4.72
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one (CID 177380302) is 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one is CCCCCCC1OC(=O)c2cc(N3N=C(c4ccccc4O)CC3=O)ccc21.
What is the InChIKey of 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
The InChIKey is KYBYNKLVXSIMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O4/c1-2-3-4-5-10-21-16-12-11-15(13-18(16)23(28)29-21)25-22(27)14-19(24-25)17-8-6-7-9-20(17)26/h6-9,11-13,21,26H,2-5,10,14H2,1H3.
What are the key properties of 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one?
2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one has a molecular weight of 392.46 g/mol, XLogP of 4.72, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hexyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxyphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 177380302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).