3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one

C22H18O2Se — CID 132514689

IUPAC3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(C[Se]c3ccccc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H18O2Se/c1-16-11-13-17(14-12-16)22(15-25-18-7-3-2-4-8-18)20-10-6-5-9-19(20)21(23)24-22/h2-14H,15H2,1H3
InChIKeyPGTCDOGCSMJFFA-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.86
Rot. Bonds4

About 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one

3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one (PubChem CID 132514689) has the molecular formula C22H18O2Se and a molecular weight of 393.34 g/mol. Its IUPAC name is 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one
PubChem CID132514689
Molecular FormulaC22H18O2Se
Molecular Weight393.34 g/mol
Exact Mass394.05
IUPAC Name3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(C[Se]c3ccccc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H18O2Se/c1-16-11-13-17(14-12-16)22(15-25-18-7-3-2-4-8-18)20-10-6-5-9-19(20)21(23)24-22/h2-14H,15H2,1H3
InChIKeyPGTCDOGCSMJFFA-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(4-methylphenyl)-3-(phenylselanylmethyl)-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

(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine
CID 139193450
3-(2-aminoethyl)-3-phenyl-2-benzofuran-1-one
CID 24971517
3-methyl-3-(4-phenylphenyl)-2-benzofuran-1-one
CID 100934650
3-(nitromethyl)-3-phenyl-2-benzofuran-1-one
CID 177465354
3-(4-ethylphenyl)-3-[4-[[4-[(4-methylphenyl)methyl]phenyl]methyl]phenyl]-2-benzofuran-1-one
CID 164975256
N-(benzenesulfonyl)-N-[[(1S)-3-oxo-1-phenyl-2-benzofuran-1-yl]methyl]benzenesulfonamide
CID 155935374
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
(3S)-3-methoxy-3-phenyl-2-benzofuran-1-one
CID 1224663
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
9,9-bis(4-methylphenyl)fluorene;propane
CID 144938703
3-methyl-3-(4-methylphenyl)-4H-isochromen-1-one
CID 175365018
3,3-bis(4-phenoxyphenyl)-2-benzofuran-1-one
CID 10920180

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one?
The IUPAC name of 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one (CID 132514689) is 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one?
The canonical SMILES for 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one is Cc1ccc(C2(C[Se]c3ccccc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one?
The InChIKey is PGTCDOGCSMJFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2Se/c1-16-11-13-17(14-12-16)22(15-25-18-7-3-2-4-8-18)20-10-6-5-9-19(20)21(23)24-22/h2-14H,15H2,1H3.
What are the key properties of 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one?
3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one has a molecular weight of 393.34 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-3-(phenylselanylmethyl)-2-benzofuran-1-one is sourced from PubChem (CID 132514689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).