2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione

C26H20N2O3 — CID 11441181

IUPAC2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2/C=C/c2ccccc2)c1
InChIInChI=1S/C26H20N2O3/c1-17-8-7-11-19(16-17)27-22(15-14-18-9-3-2-4-10-18)23(26(27)31)28-24(29)20-12-5-6-13-21(20)25(28)30/h2-16,22-23H,1H3/b15-14+/t22-,23+/m1/s1
InChIKeyVIECVKSJTFRWNU-WBWJIJALSA-N
MW408.46 g/mol
LogP4.09
Rot. Bonds4

About 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione

2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione (PubChem CID 11441181) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
PubChem CID11441181
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
SMILESCc1cccc(N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2/C=C/c2ccccc2)c1
InChIInChI=1S/C26H20N2O3/c1-17-8-7-11-19(16-17)27-22(15-14-18-9-3-2-4-10-18)23(26(27)31)28-24(29)20-12-5-6-13-21(20)25(28)30/h2-16,22-23H,1H3/b15-14+/t22-,23+/m1/s1
InChIKeyVIECVKSJTFRWNU-WBWJIJALSA-N
XLogP4.09
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]acetate
CID 101189032
2-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-4-[(Z)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione
CID 70390446
benzhydryl (2R,3S)-2-[(3S,4R)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-hydroxybutanoate
CID 10973948
diethyl (2S)-2-[(3R,4S)-3-(1,3-dioxoisoindol-2-yl)-2-oxo-4-(2-phenylethenyl)azetidin-1-yl]pentanedioate
CID 56615866
dimethyl (2R,6S)-3-(3-methylphenyl)-6-phenyl-2-[(E)-2-phenylethenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 135004289
2-phenyl-3-(2-phenylethenyl)-3H-isoindol-1-one
CID 141288121
(2S)-4-hydroxy-2-(4-methoxyphenyl)-1-(3-methylphenyl)-3-[(E)-3-phenylprop-2-enoyl]-2H-pyrrol-5-one
CID 41021135
3-(3-methylphenyl)-2-[2-(4-methylphenyl)ethenyl]quinazolin-4-one
CID 2928566
(3R,4S)-1-(4-hydroxyphenyl)-3-[(E)-2-(4-methylphenyl)ethenyl]-4-phenylazetidin-2-one
CID 101419597
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744
3-methoxy-1-(4-methoxyphenyl)-4-[(E)-2-phenylethenyl]azetidin-2-one
CID 14738029
2-(4-chlorophenyl)-4-hydroxy-1-(3-methylphenyl)-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 3351282

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione?
The IUPAC name of 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione (CID 11441181) is 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione is Cc1cccc(N2C(=O)[C@@H](N3C(=O)c4ccccc4C3=O)[C@H]2/C=C/c2ccccc2)c1.
What is the InChIKey of 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione?
The InChIKey is VIECVKSJTFRWNU-WBWJIJALSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-17-8-7-11-19(16-17)27-22(15-14-18-9-3-2-4-10-18)23(26(27)31)28-24(29)20-12-5-6-13-21(20)25(28)30/h2-16,22-23H,1H3/b15-14+/t22-,23+/m1/s1.
What are the key properties of 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione?
2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 408.46 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-(3-methylphenyl)-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 11441181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).