2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one

C22H22N2O4 — CID 177380288

IUPAC2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one
SMILESCCCCC1OC(=O)c2cc(N3N=C(c4cc(C)ccc4O)CC3=O)ccc21
InChIInChI=1S/C22H22N2O4/c1-3-4-5-20-15-8-7-14(11-16(15)22(27)28-20)24-21(26)12-18(23-24)17-10-13(2)6-9-19(17)25/h6-11,20,25H,3-5,12H2,1-2H3
InChIKeyUCIWRXHRLYANIH-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.24
Rot. Bonds5

About 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one

2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one (PubChem CID 177380288) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one.

Molecular Properties

Compound Name2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one
PubChem CID177380288
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one
SMILESCCCCC1OC(=O)c2cc(N3N=C(c4cc(C)ccc4O)CC3=O)ccc21
InChIInChI=1S/C22H22N2O4/c1-3-4-5-20-15-8-7-14(11-16(15)22(27)28-20)24-21(26)12-18(23-24)17-10-13(2)6-9-19(17)25/h6-11,20,25H,3-5,12H2,1-2H3
InChIKeyUCIWRXHRLYANIH-UHFFFAOYSA-N
XLogP4.24
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one?
The IUPAC name of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one (CID 177380288) is 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one.
What is the SMILES notation for 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one?
The canonical SMILES for 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one is CCCCC1OC(=O)c2cc(N3N=C(c4cc(C)ccc4O)CC3=O)ccc21.
What is the InChIKey of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one?
The InChIKey is UCIWRXHRLYANIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-3-4-5-20-15-8-7-14(11-16(15)22(27)28-20)24-21(26)12-18(23-24)17-10-13(2)6-9-19(17)25/h6-11,20,25H,3-5,12H2,1-2H3.
What are the key properties of 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one?
2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one has a molecular weight of 378.43 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-3-oxo-1H-2-benzofuran-5-yl)-5-(2-hydroxy-5-methylphenyl)-4H-pyrazol-3-one is sourced from PubChem (CID 177380288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).