methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate

C20H21NO3 — CID 176522437

IUPACmethyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C(C)(C)C)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-19(2,3)13-9-11-14(12-10-13)20(18(23)24-4)16-8-6-5-7-15(16)17(22)21-20/h5-12H,1-4H3,(H,21,22)
InChIKeyCKXIIBUCWZBFHV-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.14
Rot. Bonds2

About methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate

methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate (PubChem CID 176522437) has the molecular formula C20H21NO3 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate
PubChem CID176522437
Molecular FormulaC20H21NO3
Molecular Weight323.39 g/mol
Exact Mass323.15
IUPAC Namemethyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate
SMILESCOC(=O)C1(c2ccc(C(C)(C)C)cc2)NC(=O)c2ccccc21
InChIInChI=1S/C20H21NO3/c1-19(2,3)13-9-11-14(12-10-13)20(18(23)24-4)16-8-6-5-7-15(16)17(22)21-20/h5-12H,1-4H3,(H,21,22)
InChIKeyCKXIIBUCWZBFHV-UHFFFAOYSA-N
XLogP3.14
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.14
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 (2S)-2-(1,3-dioxoisoindol-2-yl)-2-methyl-3-[4-(trifluoromethyl)phenyl]propanoate
CID 156189784
methyl 2-benzyl-3-oxo-2,3-dihydro-1H-isoindole-1-carboxylate
CID 11011427
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 1-(hydroxymethyl)-3-oxoisoindoline-1-carboxylate
CID 68212576
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
1-(3-fluorophenyl)-5,6-dimethyl-3-oxo-2H-isoindole-1-carboxylic acid
CID 141093098

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The IUPAC name of methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate (CID 176522437) is methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate.
What is the SMILES notation for methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The canonical SMILES for methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate is COC(=O)C1(c2ccc(C(C)(C)C)cc2)NC(=O)c2ccccc21.
What is the InChIKey of methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
The InChIKey is CKXIIBUCWZBFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO3/c1-19(2,3)13-9-11-14(12-10-13)20(18(23)24-4)16-8-6-5-7-15(16)17(22)21-20/h5-12H,1-4H3,(H,21,22).
What are the key properties of methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate?
methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-tert-butylphenyl)-3-oxo-2H-isoindole-1-carboxylate is sourced from PubChem (CID 176522437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).