benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate

C24H21NO3 — CID 102261834

IUPACbenzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate
SMILESCc1ccccc1N1C(=O)c2ccccc2C1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO3/c1-17-9-5-8-14-21(17)25-22(19-12-6-7-13-20(19)24(25)27)15-23(26)28-16-18-10-3-2-4-11-18/h2-14,22H,15-16H2,1H3
InChIKeyPALFTHXCNFBEPR-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.83
Rot. Bonds5

About benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate

benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate (PubChem CID 102261834) has the molecular formula C24H21NO3 and a molecular weight of 371.44 g/mol. Its IUPAC name is benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate
PubChem CID102261834
Molecular FormulaC24H21NO3
Molecular Weight371.44 g/mol
Exact Mass371.15
IUPAC Namebenzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate
SMILESCc1ccccc1N1C(=O)c2ccccc2C1CC(=O)OCc1ccccc1
InChIInChI=1S/C24H21NO3/c1-17-9-5-8-14-21(17)25-22(19-12-6-7-13-20(19)24(25)27)15-23(26)28-16-18-10-3-2-4-11-18/h2-14,22H,15-16H2,1H3
InChIKeyPALFTHXCNFBEPR-UHFFFAOYSA-N
XLogP4.83
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate?
The IUPAC name of benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate (CID 102261834) is benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate.
What is the SMILES notation for benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate?
The canonical SMILES for benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate is Cc1ccccc1N1C(=O)c2ccccc2C1CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate?
The InChIKey is PALFTHXCNFBEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO3/c1-17-9-5-8-14-21(17)25-22(19-12-6-7-13-20(19)24(25)27)15-23(26)28-16-18-10-3-2-4-11-18/h2-14,22H,15-16H2,1H3.
What are the key properties of benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate?
benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate has a molecular weight of 371.44 g/mol, XLogP of 4.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(2-methylphenyl)-3-oxo-1H-isoindol-1-yl]acetate is sourced from PubChem (CID 102261834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).