2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one

C23H21ClN2O3 — CID 20854818

IUPAC2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-28-16-11-12-21(29-2)20(13-16)25-22-17-8-4-5-9-18(17)23(27)26(22)14-15-7-3-6-10-19(15)24/h3-13,22,25H,14H2,1-2H3
InChIKeyZPULBGWVJHWKOJ-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.12
Rot. Bonds6

About 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one

2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one (PubChem CID 20854818) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
PubChem CID20854818
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one
SMILESCOc1ccc(OC)c(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-28-16-11-12-21(29-2)20(13-16)25-22-17-8-4-5-9-18(17)23(27)26(22)14-15-7-3-6-10-19(15)24/h3-13,22,25H,14H2,1-2H3
InChIKeyZPULBGWVJHWKOJ-UHFFFAOYSA-N
XLogP5.12
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one (CID 20854818) is 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one is COc1ccc(OC)c(NC2c3ccccc3C(=O)N2Cc2ccccc2Cl)c1.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one?
The InChIKey is ZPULBGWVJHWKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-28-16-11-12-21(29-2)20(13-16)25-22-17-8-4-5-9-18(17)23(27)26(22)14-15-7-3-6-10-19(15)24/h3-13,22,25H,14H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one?
2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one has a molecular weight of 408.89 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-3-(2,5-dimethoxyanilino)-3H-isoindol-1-one is sourced from PubChem (CID 20854818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).