methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate

C22H17NO3Se — CID 176522425

IUPACmethyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc([Se]c3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H17NO3Se/c1-26-21(25)22(19-13-6-5-12-18(19)20(24)23-22)15-8-7-11-17(14-15)27-16-9-3-2-4-10-16/h2-14H,1H3,(H,23,24)
InChIKeyZLEDDMFDWPSPNP-UHFFFAOYSA-N
MW422.34 g/mol
LogP1.50
Rot. Bonds4

About methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate

methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate (PubChem CID 176522425) has the molecular formula C22H17NO3Se and a molecular weight of 422.34 g/mol. Its IUPAC name is methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate
PubChem CID176522425
Molecular FormulaC22H17NO3Se
Molecular Weight422.34 g/mol
Exact Mass423.04
IUPAC Namemethyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc([Se]c3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H17NO3Se/c1-26-21(25)22(19-13-6-5-12-18(19)20(24)23-22)15-8-7-11-17(14-15)27-16-9-3-2-4-10-16/h2-14H,1H3,(H,23,24)
InChIKeyZLEDDMFDWPSPNP-UHFFFAOYSA-N
XLogP1.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 75525668
methyl 2-benzyl-3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 11011427
Methyl 1-(4-fluoro-3-(phenylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522414
Methyl 1-(4-fluoro-3-(p-tolylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522415
methyl (E)-3-oxo-1-(3-(3-oxo-3-(2,2,2-trifluoroethoxy)prop-1-en-1-yl)phenyl)isoindoline-1-carboxylate
CID 176522434
Methyl 1-(3-bromo-4-fluorophenyl)-3-oxoisoindoline-1-carboxylate
CID 176522440
Methyl 1-(3'-fluoro-[1,1'-biphenyl]-4-yl)-3-oxoisoindoline-1-carboxylate
CID 176522448
Methyl 1-(2',4'-difluoro-[1,1'-biphenyl]-3-yl)-3-oxoisoindoline-1-carboxylate
CID 176522456
Ethyl 2,3-dihydro-3-oxo-1H-isoindole-1-carboxylate
CID 11830559
Ethyl 2-benzamido-2,5-diphenylpentanoate
CID 58591913
Ethyl 1-(hydroxymethyl)-3-oxoisoindoline-1-carboxylate
CID 68212576
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate
CID 150495672

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate (CID 176522425) is methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc([Se]c3ccccc3)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate?
The InChIKey is ZLEDDMFDWPSPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3Se/c1-26-21(25)22(19-13-6-5-12-18(19)20(24)23-22)15-8-7-11-17(14-15)27-16-9-3-2-4-10-16/h2-14H,1H3,(H,23,24).
What are the key properties of methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate?
methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate has a molecular weight of 422.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-1-(3-phenylselanylphenyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).