[2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate

C17H14ClNO3 — CID 5307599

IUPAC[2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11(20)22-17-14-8-4-3-7-13(14)16(21)19(17)10-12-6-2-5-9-15(12)18/h2-9,17H,10H2,1H3
InChIKeyIFLVCDMYWKUNSH-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.56
Rot. Bonds3

About [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate

[2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate (PubChem CID 5307599) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate.

Molecular Properties

Compound Name[2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate
PubChem CID5307599
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name[2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate
SMILESCC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C17H14ClNO3/c1-11(20)22-17-14-8-4-3-7-13(14)16(21)19(17)10-12-6-2-5-9-15(12)18/h2-9,17H,10H2,1H3
InChIKeyIFLVCDMYWKUNSH-UHFFFAOYSA-N
XLogP3.56
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate?
The IUPAC name of [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate (CID 5307599) is [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate.
What is the SMILES notation for [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate?
The canonical SMILES for [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate is CC(=O)OC1c2ccccc2C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate?
The InChIKey is IFLVCDMYWKUNSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c1-11(20)22-17-14-8-4-3-7-13(14)16(21)19(17)10-12-6-2-5-9-15(12)18/h2-9,17H,10H2,1H3.
What are the key properties of [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate?
[2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate has a molecular weight of 315.76 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-chlorophenyl)methyl]-3-oxo-1H-isoindol-1-yl] acetate is sourced from PubChem (CID 5307599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).