methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate

C18H17NO3 — CID 616908

IUPACmethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-12(18(21)22-2)13-7-9-15(10-8-13)19-11-14-5-3-4-6-16(14)17(19)20/h3-10,12H,11H2,1-2H3
InChIKeyQFACKQCLIVEQPK-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.12
Rot. Bonds3

About methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate

methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate (PubChem CID 616908) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
PubChem CID616908
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Namemethyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1
InChIInChI=1S/C18H17NO3/c1-12(18(21)22-2)13-7-9-15(10-8-13)19-11-14-5-3-4-6-16(14)17(19)20/h3-10,12H,11H2,1-2H3
InChIKeyQFACKQCLIVEQPK-UHFFFAOYSA-N
XLogP3.12
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Indoprofen
CID 3718
Indobufen
CID 107641
2,3-Dihydro-2-phenyl-1H-isoindol-1-one
CID 97035
(S)-Indoprofen
CID 68700
(-)-Indoprofen
CID 93283
2-[4-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 11054136
2-[3-(dimethylamino)phenyl]-3H-isoindol-1-one
CID 25267377
2-(4-Methylphenyl)isoindolin-1-one
CID 2836108
N-(4-Methylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 5157141
N-(4-Ethylphenyl)-3-oxo-2-propyl-2,3-dihydro-1H-isoindole-4-carboxamide
CID 9551006
methyl-4'-[(N-phenylpentanamido)methyl]biphenyl-2-carboxylate
CID 118432349
2-[4-(4-Methyl-piperidine-1-carbonyl)-phenyl]-isoindole-1,3-dione
CID 691732

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The IUPAC name of methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate (CID 616908) is methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The canonical SMILES for methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate is COC(=O)C(C)c1ccc(N2Cc3ccccc3C2=O)cc1.
What is the InChIKey of methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
The InChIKey is QFACKQCLIVEQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3/c1-12(18(21)22-2)13-7-9-15(10-8-13)19-11-14-5-3-4-6-16(14)17(19)20/h3-10,12H,11H2,1-2H3.
What are the key properties of methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate?
methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate has a molecular weight of 295.34 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(3-oxo-1H-isoindol-2-yl)phenyl]propanoate is sourced from PubChem (CID 616908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).