4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one

C21H22O3 — CID 118592314

IUPAC4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one
SMILESCOC1CCC2(CC1)Oc1ccc(-c3cccc(C)c3)cc1C2=O
InChIInChI=1S/C21H22O3/c1-14-4-3-5-15(12-14)16-6-7-19-18(13-16)20(22)21(24-19)10-8-17(23-2)9-11-21/h3-7,12-13,17H,8-11H2,1-2H3
InChIKeyJPORAJPDDQQVDD-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.56
Rot. Bonds2

About 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one

4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one (PubChem CID 118592314) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one.

Molecular Properties

Compound Name4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one
PubChem CID118592314
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one
SMILESCOC1CCC2(CC1)Oc1ccc(-c3cccc(C)c3)cc1C2=O
InChIInChI=1S/C21H22O3/c1-14-4-3-5-15(12-14)16-6-7-19-18(13-16)20(22)21(24-19)10-8-17(23-2)9-11-21/h3-7,12-13,17H,8-11H2,1-2H3
InChIKeyJPORAJPDDQQVDD-UHFFFAOYSA-N
XLogP4.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The IUPAC name of 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one (CID 118592314) is 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one.
What is the SMILES notation for 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The canonical SMILES for 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one is COC1CCC2(CC1)Oc1ccc(-c3cccc(C)c3)cc1C2=O.
What is the InChIKey of 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one?
The InChIKey is JPORAJPDDQQVDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-14-4-3-5-15(12-14)16-6-7-19-18(13-16)20(22)21(24-19)10-8-17(23-2)9-11-21/h3-7,12-13,17H,8-11H2,1-2H3.
What are the key properties of 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one?
4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one has a molecular weight of 322.40 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-methoxy-5-(3-methylphenyl)spiro[1-benzofuran-2,1'-cyclohexane]-3-one is sourced from PubChem (CID 118592314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).