2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one

C23H21ClN2O2 — CID 20854820

IUPAC2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
SMILESCCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C23H21ClN2O2/c1-2-28-21-14-8-7-13-20(21)25-22-17-10-4-5-11-18(17)23(27)26(22)15-16-9-3-6-12-19(16)24/h3-14,22,25H,2,15H2,1H3
InChIKeyZKGOKDREYQGPMG-UHFFFAOYSA-N
MW392.89 g/mol
LogP5.51
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one

2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one (PubChem CID 20854820) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
PubChem CID20854820
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one
SMILESCCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1Cl
InChIInChI=1S/C23H21ClN2O2/c1-2-28-21-14-8-7-13-20(21)25-22-17-10-4-5-11-18(17)23(27)26(22)15-16-9-3-6-12-19(16)24/h3-14,22,25H,2,15H2,1H3
InChIKeyZKGOKDREYQGPMG-UHFFFAOYSA-N
XLogP5.51
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.89
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one (CID 20854820) is 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one is CCOc1ccccc1NC1c2ccccc2C(=O)N1Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one?
The InChIKey is ZKGOKDREYQGPMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c1-2-28-21-14-8-7-13-20(21)25-22-17-10-4-5-11-18(17)23(27)26(22)15-16-9-3-6-12-19(16)24/h3-14,22,25H,2,15H2,1H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one?
2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one has a molecular weight of 392.89 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-(2-ethoxyanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20854820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).