2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione

C37H32N2O2 — CID 51341364

IUPAC2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione
SMILESCc1ccc(C(N[C@@H](Cc2ccccc2)CN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H32N2O2/c1-27-21-23-31(24-22-27)37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)38-32(25-28-13-5-2-6-14-28)26-39-35(40)33-19-11-12-20-34(33)36(39)41/h2-24,32,38H,25-26H2,1H3/t32-/m0/s1
InChIKeyFXKPXUOVTOXKIW-YTTGMZPUSA-N
MW536.68 g/mol
LogP6.78
Rot. Bonds9

About 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione

2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione (PubChem CID 51341364) has the molecular formula C37H32N2O2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione
PubChem CID51341364
Molecular FormulaC37H32N2O2
Molecular Weight536.68 g/mol
Exact Mass536.25
IUPAC Name2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione
SMILESCc1ccc(C(N[C@@H](Cc2ccccc2)CN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C37H32N2O2/c1-27-21-23-31(24-22-27)37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)38-32(25-28-13-5-2-6-14-28)26-39-35(40)33-19-11-12-20-34(33)36(39)41/h2-24,32,38H,25-26H2,1H3/t32-/m0/s1
InChIKeyFXKPXUOVTOXKIW-YTTGMZPUSA-N
XLogP6.78
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione (CID 51341364) is 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione is Cc1ccc(C(N[C@@H](Cc2ccccc2)CN2C(=O)c3ccccc3C2=O)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione?
The InChIKey is FXKPXUOVTOXKIW-YTTGMZPUSA-N. The full InChI is InChI=1S/C37H32N2O2/c1-27-21-23-31(24-22-27)37(29-15-7-3-8-16-29,30-17-9-4-10-18-30)38-32(25-28-13-5-2-6-14-28)26-39-35(40)33-19-11-12-20-34(33)36(39)41/h2-24,32,38H,25-26H2,1H3/t32-/m0/s1.
What are the key properties of 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione?
2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione has a molecular weight of 536.68 g/mol, XLogP of 6.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[(4-methylphenyl)-diphenylmethyl]amino]-3-phenylpropyl]isoindole-1,3-dione is sourced from PubChem (CID 51341364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).