3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one

C28H24N2O — CID 25246446

IUPAC3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one
SMILESCC(c1ccccc1)N1C(=O)c2ccccc2C1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O/c1-21(22-13-5-2-6-14-22)29-27(25-19-11-12-20-26(25)28(29)31)30(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21,27H,1H3
InChIKeyMKCCCDPJWVDPGM-UHFFFAOYSA-N
MW404.51 g/mol
LogP6.74
Rot. Bonds5

About 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one

3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one (PubChem CID 25246446) has the molecular formula C28H24N2O and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one
PubChem CID25246446
Molecular FormulaC28H24N2O
Molecular Weight404.51 g/mol
Exact Mass404.19
IUPAC Name3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one
SMILESCC(c1ccccc1)N1C(=O)c2ccccc2C1N(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H24N2O/c1-21(22-13-5-2-6-14-22)29-27(25-19-11-12-20-26(25)28(29)31)30(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21,27H,1H3
InChIKeyMKCCCDPJWVDPGM-UHFFFAOYSA-N
XLogP6.74
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.51
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one?
The IUPAC name of 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one (CID 25246446) is 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one?
The canonical SMILES for 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one is CC(c1ccccc1)N1C(=O)c2ccccc2C1N(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one?
The InChIKey is MKCCCDPJWVDPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O/c1-21(22-13-5-2-6-14-22)29-27(25-19-11-12-20-26(25)28(29)31)30(23-15-7-3-8-16-23)24-17-9-4-10-18-24/h2-21,27H,1H3.
What are the key properties of 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one?
3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one has a molecular weight of 404.51 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-phenylanilino)-2-(1-phenylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 25246446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).