1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene

C22H18O2Se — CID 71605437

IUPAC1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene
SMILESCOc1cc(OC)cc(-c2ccccc2C#C[Se]c2ccccc2)c1
InChIInChI=1S/C22H18O2Se/c1-23-19-14-18(15-20(16-19)24-2)22-11-7-6-8-17(22)12-13-25-21-9-4-3-5-10-21/h3-11,14-16H,1-2H3
InChIKeyFXAFATJCEQOZLL-UHFFFAOYSA-N
MW393.34 g/mol
LogP3.71
Rot. Bonds4

About 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene

1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene (PubChem CID 71605437) has the molecular formula C22H18O2Se and a molecular weight of 393.34 g/mol. Its IUPAC name is 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene
PubChem CID71605437
Molecular FormulaC22H18O2Se
Molecular Weight393.34 g/mol
Exact Mass394.05
IUPAC Name1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene
SMILESCOc1cc(OC)cc(-c2ccccc2C#C[Se]c2ccccc2)c1
InChIInChI=1S/C22H18O2Se/c1-23-19-14-18(15-20(16-19)24-2)22-11-7-6-8-17(22)12-13-25-21-9-4-3-5-10-21/h3-11,14-16H,1-2H3
InChIKeyFXAFATJCEQOZLL-UHFFFAOYSA-N
XLogP3.71
TPSA18.46 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 ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene 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

1-[2-[2-[2-(3,5-dimethoxyphenyl)phenyl]ethynyl]phenyl]-3,5-dimethoxybenzene
CID 23727303
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008
1,3-dimethoxy-5-(2-methylphenyl)benzene
CID 86038743
1,3-dimethoxy-5-phenylbenzene
CID 11469945
1,4-bis(3,5-dimethoxyphenyl)-2,3,5,6-tetraphenylbenzene
CID 102293642
1-(4-methoxyphenyl)-3-phenylselanylprop-2-yn-1-ol
CID 135066384
3-(2-fluorophenyl)-5-methoxybenzonitrile
CID 172989949
1-[3,5-bis[3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulen-1-yl]phenyl]-3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]azulene
CID 101271454
3-(2-chlorophenyl)-5-methoxyphenol
CID 53220809
1-(3,5-dimethoxyphenyl)-9H-fluorene
CID 152594732
9,10-bis(3,5-dimethoxyphenyl)anthracene
CID 11961931
1-[4-(3,5-dimethoxyphenyl)phenyl]-3,5-dimethoxybenzene
CID 139197183

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene?
The IUPAC name of 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene (CID 71605437) is 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene.
What is the SMILES notation for 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene?
The canonical SMILES for 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene is COc1cc(OC)cc(-c2ccccc2C#C[Se]c2ccccc2)c1.
What is the InChIKey of 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene?
The InChIKey is FXAFATJCEQOZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O2Se/c1-23-19-14-18(15-20(16-19)24-2)22-11-7-6-8-17(22)12-13-25-21-9-4-3-5-10-21/h3-11,14-16H,1-2H3.
What are the key properties of 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene?
1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene has a molecular weight of 393.34 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-5-[2-(2-phenylselanylethynyl)phenyl]benzene is sourced from PubChem (CID 71605437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).