2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione

C26H22N2O3 — CID 122210764

IUPAC2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc([C@@H]2[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C26H22N2O3/c1-17-11-13-18(14-12-17)23-22(26(31)28(23)19-7-3-2-4-8-19)15-16-27-24(29)20-9-5-6-10-21(20)25(27)30/h2-14,22-23H,15-16H2,1H3/t22-,23-/m1/s1
InChIKeySHMBHEFBJMAQNP-DHIUTWEWSA-N
MW410.47 g/mol
LogP4.39
Rot. Bonds5

About 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione

2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione (PubChem CID 122210764) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione
PubChem CID122210764
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione
SMILESCc1ccc([C@@H]2[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)N2c2ccccc2)cc1
InChIInChI=1S/C26H22N2O3/c1-17-11-13-18(14-12-17)23-22(26(31)28(23)19-7-3-2-4-8-19)15-16-27-24(29)20-9-5-6-10-21(20)25(27)30/h2-14,22-23H,15-16H2,1H3/t22-,23-/m1/s1
InChIKeySHMBHEFBJMAQNP-DHIUTWEWSA-N
XLogP4.39
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
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-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione (CID 122210764) is 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione is Cc1ccc([C@@H]2[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)N2c2ccccc2)cc1.
What is the InChIKey of 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione?
The InChIKey is SHMBHEFBJMAQNP-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-17-11-13-18(14-12-17)23-22(26(31)28(23)19-7-3-2-4-8-19)15-16-27-24(29)20-9-5-6-10-21(20)25(27)30/h2-14,22-23H,15-16H2,1H3/t22-,23-/m1/s1.
What are the key properties of 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione?
2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione has a molecular weight of 410.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S,3R)-2-(4-methylphenyl)-4-oxo-1-phenylazetidin-3-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 122210764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).