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'}

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

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Related Compounds

3-(2-chloroethyl)-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10852860
(3S,4S)-3-methyl-1-(4-methylphenyl)-4-phenylazetidin-2-one
CID 154718550
(3S,4S)-3-benzyl-1,4-diphenylazetidin-2-one
CID 1236505
(3R,4S)-4-(4-hydroxyphenyl)-1-phenyl-3-(3-phenylpropyl)azetidin-2-one
CID 58890769
(4S)-1-(4-fluorophenyl)-3-[(3S)-3-(4-fluorophenyl)-3-phenylmethoxypropyl]-4-(4-methylphenyl)azetidin-2-one
CID 143047029
(3R,4S)-3-[2-(benzenesulfonyl)ethyl]-4-(4-methoxyphenyl)-1-phenylazetidin-2-one
CID 10812133
(3R)-3-[(3S)-3-hydroxy-3-phenylpropyl]-1,4-diphenylazetidin-2-one
CID 59733906
4-(4-methylphenyl)-1-phenylazetidine-2,3-dione
CID 14084640
(3R,4S)-1,4-bis(4-hydroxyphenyl)-3-(3-phenylpropyl)azetidin-2-one
CID 10785566
(3R,4R)-1,4-bis(4-methoxyphenyl)-3-(4-phenylbutyl)azetidin-2-one
CID 102000373
2-[2-(1-phenylpiperidin-4-yl)ethyl]isoindole-1,3-dione
CID 166451914
(3R,4S)-1-(4-fluorophenyl)-3-[3-hydroxy-3-(4-methylphenyl)propyl]-4-(4-phenylmethoxyphenyl)azetidin-2-one
CID 122227822

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).