2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione

C29H27N3O2 — CID 10694811

IUPAC2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(C(CCc2ncc(CCN3C(=O)c4ccccc4C3=O)[nH]2)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O2/c1-20-11-13-22(14-12-20)24(21-7-3-2-4-8-21)15-16-27-30-19-23(31-27)17-18-32-28(33)25-9-5-6-10-26(25)29(32)34/h2-14,19,24H,15-18H2,1H3,(H,30,31)
InChIKeyQTFVZXDBMUHFKQ-UHFFFAOYSA-N
MW449.55 g/mol
LogP5.32
Rot. Bonds8

About 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione (PubChem CID 10694811) has the molecular formula C29H27N3O2 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione
PubChem CID10694811
Molecular FormulaC29H27N3O2
Molecular Weight449.55 g/mol
Exact Mass449.21
IUPAC Name2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc(C(CCc2ncc(CCN3C(=O)c4ccccc4C3=O)[nH]2)c2ccccc2)cc1
InChIInChI=1S/C29H27N3O2/c1-20-11-13-22(14-12-20)24(21-7-3-2-4-8-21)15-16-27-30-19-23(31-27)17-18-32-28(33)25-9-5-6-10-26(25)29(32)34/h2-14,19,24H,15-18H2,1H3,(H,30,31)
InChIKeyQTFVZXDBMUHFKQ-UHFFFAOYSA-N
XLogP5.32
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione (CID 10694811) is 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione is Cc1ccc(C(CCc2ncc(CCN3C(=O)c4ccccc4C3=O)[nH]2)c2ccccc2)cc1.
What is the InChIKey of 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione?
The InChIKey is QTFVZXDBMUHFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O2/c1-20-11-13-22(14-12-20)24(21-7-3-2-4-8-21)15-16-27-30-19-23(31-27)17-18-32-28(33)25-9-5-6-10-26(25)29(32)34/h2-14,19,24H,15-18H2,1H3,(H,30,31).
What are the key properties of 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione?
2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione has a molecular weight of 449.55 g/mol, XLogP of 5.32, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[3-(4-methylphenyl)-3-phenylpropyl]-1H-imidazol-5-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 10694811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).