3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one

C20H15ClN2O — CID 20867124

IUPAC3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O/c21-14-10-12-16(13-11-14)23-19(22-15-6-2-1-3-7-15)17-8-4-5-9-18(17)20(23)24/h1-13,19,22H
InChIKeyQXAPTSBOOLWDCE-UHFFFAOYSA-N
MW334.81 g/mol
LogP5.11
Rot. Bonds3

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

3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one (PubChem CID 20867124) has the molecular formula C20H15ClN2O and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one
PubChem CID20867124
Molecular FormulaC20H15ClN2O
Molecular Weight334.81 g/mol
Exact Mass334.09
IUPAC Name3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2C(Nc2ccccc2)N1c1ccc(Cl)cc1
InChIInChI=1S/C20H15ClN2O/c21-14-10-12-16(13-11-14)23-19(22-15-6-2-1-3-7-15)17-8-4-5-9-18(17)20(23)24/h1-13,19,22H
InChIKeyQXAPTSBOOLWDCE-UHFFFAOYSA-N
XLogP5.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one?
The IUPAC name of 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one (CID 20867124) is 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one?
The canonical SMILES for 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one is O=C1c2ccccc2C(Nc2ccccc2)N1c1ccc(Cl)cc1.
What is the InChIKey of 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one?
The InChIKey is QXAPTSBOOLWDCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O/c21-14-10-12-16(13-11-14)23-19(22-15-6-2-1-3-7-15)17-8-4-5-9-18(17)20(23)24/h1-13,19,22H.
What are the key properties of 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one?
3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one has a molecular weight of 334.81 g/mol, XLogP of 5.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-2-(4-chlorophenyl)-3H-isoindol-1-one is sourced from PubChem (CID 20867124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).