2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

C25H18BrN3O6 — CID 94850623

IUPAC2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCCOc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrN3O6/c1-2-35-17-12-6-14(7-13-17)21-22(25(32)27(21)16-10-8-15(26)9-11-16)28-23(30)18-4-3-5-19(29(33)34)20(18)24(28)31/h3-13,21-22H,2H2,1H3/t21-,22-/m0/s1
InChIKeyLZZUPPFTNIAZTH-VXKWHMMOSA-N
MW536.34 g/mol
LogP4.51
Rot. Bonds6

About 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione

2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (PubChem CID 94850623) has the molecular formula C25H18BrN3O6 and a molecular weight of 536.34 g/mol. Its IUPAC name is 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
PubChem CID94850623
Molecular FormulaC25H18BrN3O6
Molecular Weight536.34 g/mol
Exact Mass535.04
IUPAC Name2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
SMILESCCOc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H18BrN3O6/c1-2-35-17-12-6-14(7-13-17)21-22(25(32)27(21)16-10-8-15(26)9-11-16)28-23(30)18-4-3-5-19(29(33)34)20(18)24(28)31/h3-13,21-22H,2H2,1H3/t21-,22-/m0/s1
InChIKeyLZZUPPFTNIAZTH-VXKWHMMOSA-N
XLogP4.51
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.34
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3S)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850225
2-[(2R,3R)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850227
2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 15992837
2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 92847708
2-[1-(3-fluoro-4-methylphenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 15991908
2-[(2R,3S)-2-(3-bromophenyl)-1-(3-chloro-4-methylphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 98122341
2-[(3S,4S)-1-(4-bromo-3-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850068
2-[1-(4-bromophenyl)-2-oxo-4-phenylazetidin-3-yl]isoindole-1,3-dione
CID 2855122
2-[1-(4-bromophenyl)-2-(4-fluorophenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 6617981
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
5-(4-bromophenyl)-3-(4-ethoxyphenyl)-4-phenyl-1,2,3,3a,4,6a-hexahydropyrrolo[3,4-c]pyrazol-6-one
CID 73217484
4-[(2S)-3-(4-ethoxyphenyl)-4-oxo-1,2-dihydroquinazolin-2-yl]-2-nitrophenolate
CID 9011814

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione (CID 94850623) is 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is CCOc1ccc([C@H]2[C@H](N3C(=O)c4cccc([N+](=O)[O-])c4C3=O)C(=O)N2c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
The InChIKey is LZZUPPFTNIAZTH-VXKWHMMOSA-N. The full InChI is InChI=1S/C25H18BrN3O6/c1-2-35-17-12-6-14(7-13-17)21-22(25(32)27(21)16-10-8-15(26)9-11-16)28-23(30)18-4-3-5-19(29(33)34)20(18)24(28)31/h3-13,21-22H,2H2,1H3/t21-,22-/m0/s1.
What are the key properties of 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione?
2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione has a molecular weight of 536.34 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione is sourced from PubChem (CID 94850623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).