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

C22H17NO3 — CID 176522453

IUPACmethyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H17NO3/c1-26-21(25)22(19-13-6-5-12-18(19)20(24)23-22)17-11-7-10-16(14-17)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,24)
InChIKeyDGBAHWPDEPMAGU-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.51
Rot. Bonds3

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

methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate (PubChem CID 176522453) has the molecular formula C22H17NO3 and a molecular weight of 343.38 g/mol. Its IUPAC name is methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
PubChem CID176522453
Molecular FormulaC22H17NO3
Molecular Weight343.38 g/mol
Exact Mass343.12
IUPAC Namemethyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2cccc(-c3ccccc3)c2)NC(=O)c2ccccc21
InChIInChI=1S/C22H17NO3/c1-26-21(25)22(19-13-6-5-12-18(19)20(24)23-22)17-11-7-10-16(14-17)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,24)
InChIKeyDGBAHWPDEPMAGU-UHFFFAOYSA-N
XLogP3.51
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(4-methylphenyl)propanoate
CID 150495672
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-(3-methylphenyl)propanoate
CID 151311587

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate (CID 176522453) is methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate is COC(=O)C1(c2cccc(-c3ccccc3)c2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
The InChIKey is DGBAHWPDEPMAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO3/c1-26-21(25)22(19-13-6-5-12-18(19)20(24)23-22)17-11-7-10-16(14-17)15-8-3-2-4-9-15/h2-14H,1H3,(H,23,24).
What are the key properties of methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate?
methyl 3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 3.51, 3 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-phenylphenyl)-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).