3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one

C20H16O4 — CID 91185250

IUPAC3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one
SMILESO=C1CC=C(C2(c3ccc(O)cc3)OC(=O)c3ccccc32)CC1
InChIInChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-7,9-10,21H,8,11-12H2
InChIKeySHHIZMKPRXUWRX-UHFFFAOYSA-N
MW320.34 g/mol
LogP3.49
Rot. Bonds2

About 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one

3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one (PubChem CID 91185250) has the molecular formula C20H16O4 and a molecular weight of 320.34 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one
PubChem CID91185250
Molecular FormulaC20H16O4
Molecular Weight320.34 g/mol
Exact Mass320.10
IUPAC Name3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one
SMILESO=C1CC=C(C2(c3ccc(O)cc3)OC(=O)c3ccccc32)CC1
InChIInChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-7,9-10,21H,8,11-12H2
InChIKeySHHIZMKPRXUWRX-UHFFFAOYSA-N
XLogP3.49
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzenesulfonic acid;3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one
CID 19733526
3-(4-hydroxy-3,5-diphenylphenyl)-3-(4-hydroxyphenyl)-2-benzofuran-1-one
CID 54054786
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;nitrobenzene
CID 174889840
3,3-bis(3-hydroxyphenyl)-2-benzofuran-1-one
CID 59806850
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethane;methane;propane
CID 164984013
3,3-bis(4-hydroxyphenyl)-2-benzofuran-1-one;dibenzo-p-dioxin-1,7-diol
CID 160841492
tetrasodium;tetrakis([[4-[1-(4-hydroxyphenyl)-3-oxo-2-benzofuran-1-yl]phenoxy]-oxidophosphoryl] phosphate)
CID 18408206
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;phenol
CID 70117084
cadmium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 174867463
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180
trisodium;3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;hydride
CID 173284967
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one?
The IUPAC name of 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one (CID 91185250) is 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one?
The canonical SMILES for 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one is O=C1CC=C(C2(c3ccc(O)cc3)OC(=O)c3ccccc32)CC1.
What is the InChIKey of 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one?
The InChIKey is SHHIZMKPRXUWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O4/c21-15-9-5-13(6-10-15)20(14-7-11-16(22)12-8-14)18-4-2-1-3-17(18)19(23)24-20/h1-7,9-10,21H,8,11-12H2.
What are the key properties of 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one?
3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one has a molecular weight of 320.34 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-3-(4-oxocyclohexen-1-yl)-2-benzofuran-1-one is sourced from PubChem (CID 91185250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).