2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one

C17H14ClNO3 — CID 21403322

IUPAC2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(OCC2CO2)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c18-11-5-7-12(8-6-11)19-16(20)14-3-1-2-4-15(14)17(19)22-10-13-9-21-13/h1-8,13,17H,9-10H2
InChIKeyPEJHZEMAPRTLLR-UHFFFAOYSA-N
MW315.76 g/mol
LogP3.41
Rot. Bonds4

About 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one

2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one (PubChem CID 21403322) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one
PubChem CID21403322
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(OCC2CO2)N1c1ccc(Cl)cc1
InChIInChI=1S/C17H14ClNO3/c18-11-5-7-12(8-6-11)19-16(20)14-3-1-2-4-15(14)17(19)22-10-13-9-21-13/h1-8,13,17H,9-10H2
InChIKeyPEJHZEMAPRTLLR-UHFFFAOYSA-N
XLogP3.41
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one?
The IUPAC name of 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one (CID 21403322) is 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one?
The canonical SMILES for 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one is O=C1c2ccccc2C(OCC2CO2)N1c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one?
The InChIKey is PEJHZEMAPRTLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-11-5-7-12(8-6-11)19-16(20)14-3-1-2-4-15(14)17(19)22-10-13-9-21-13/h1-8,13,17H,9-10H2.
What are the key properties of 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one?
2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one has a molecular weight of 315.76 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-3-(oxiran-2-ylmethoxy)-3H-isoindol-1-one is sourced from PubChem (CID 21403322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).