methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate

C24H17NO3 — CID 171365877

IUPACmethyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(C#Cc3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C24H17NO3/c1-28-23(27)24(21-13-6-5-12-20(21)22(26)25-24)19-11-7-10-18(16-19)15-14-17-8-3-2-4-9-17/h2-13,16H,1H3,(H,25,26)
InChIKeyILMKQFOXYIWYQY-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.25
Rot. Bonds2

About methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate

methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate (PubChem CID 171365877) has the molecular formula C24H17NO3 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate
PubChem CID171365877
Molecular FormulaC24H17NO3
Molecular Weight367.40 g/mol
Exact Mass367.12
IUPAC Namemethyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(C#Cc3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C24H17NO3/c1-28-23(27)24(21-13-6-5-12-20(21)22(26)25-24)19-11-7-10-18(16-19)15-14-17-8-3-2-4-9-17/h2-13,16H,1H3,(H,25,26)
InChIKeyILMKQFOXYIWYQY-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-(4-fluoro-3-(phenylthio)phenyl)-3-oxoisoindoline-1-carboxylate
CID 176522414
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'-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
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoate
CID 151311587
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 69320667
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 69320672
[(3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] (1R)-3-oxo-1,2-dihydroisoindole-1-carboxylate
CID 91515692
1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
CID 141093098
methyl (S)-1-allyl-5-fluoro-3-oxoisoindoline-1-carboxylate
CID 169003775
Methyl 3-oxo-1-phenylisoindoline-1-carboxylate
CID 102598981
methyl (2R,4E)-4-benzylidene-5-oxo-2-phenylpyrrolidine-2-carboxylate
CID 134945024

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate (CID 171365877) is methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(C#Cc3ccccc3)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
The InChIKey is ILMKQFOXYIWYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17NO3/c1-28-23(27)24(21-13-6-5-12-20(21)22(26)25-24)19-11-7-10-18(16-19)15-14-17-8-3-2-4-9-17/h2-13,16H,1H3,(H,25,26).
What are the key properties of methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate?
methyl 3-oxo-1-[3-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 3.25, 2 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-(2-phenylethynyl)phenyl]-2H-isoindole-1-carboxylate is sourced from PubChem (CID 171365877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).