2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione

C26H21N3O7 — CID 92847708

IUPAC2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
SMILESCCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H21N3O7/c1-3-36-19-9-4-15(5-10-19)22-23(26(32)27(22)16-6-11-18(35-2)12-7-16)28-24(30)20-13-8-17(29(33)34)14-21(20)25(28)31/h4-14,22-23H,3H2,1-2H3/t22-,23-/m1/s1
InChIKeyDHSZVDNNSZRBPK-DHIUTWEWSA-N
MW487.47 g/mol
LogP3.75
Rot. Bonds7

About 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione

2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (PubChem CID 92847708) has the molecular formula C26H21N3O7 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
PubChem CID92847708
Molecular FormulaC26H21N3O7
Molecular Weight487.47 g/mol
Exact Mass487.14
IUPAC Name2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
SMILESCCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H21N3O7/c1-3-36-19-9-4-15(5-10-19)22-23(26(32)27(22)16-6-11-18(35-2)12-7-16)28-24(30)20-13-8-17(29(33)34)14-21(20)25(28)31/h4-14,22-23H,3H2,1-2H3/t22-,23-/m1/s1
InChIKeyDHSZVDNNSZRBPK-DHIUTWEWSA-N
XLogP3.75
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.47
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[(2S,3S)-1-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 98122237
2-[(2R,3S)-1-(4-chlorophenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 92847854
2-[(2S,3S)-1-(4-bromophenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850623
2-[2-[4-(dimethylamino)phenyl]-1-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
CID 15992837
2-[(2S,3R)-2-(2,5-dimethoxyphenyl)-1-(3-fluoro-4-methylphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 92847849
2-[1-(3-chloro-4-methylphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 23792099
2-[(2R,3R)-1-(4-bromo-3-methylphenyl)-2-(4-ethoxyphenyl)-4-oxoazetidin-3-yl]-4-nitroisoindole-1,3-dione
CID 94850227
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)-2-(4-methoxyphenyl)-4-oxo-1-phenylazetidin-3-yl]-1,3-dioxoisoindole-5-carboxylic acid
CID 102597639
2-[(2R,3S)-2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 94850474
2-[2-(1,3-benzodioxol-5-yl)-1-(3-chloro-4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione
CID 15998593
(4E,5R)-4-[(4-ethoxyphenyl)-hydroxymethylidene]-1-(4-methoxyphenyl)-5-(4-nitrophenyl)pyrrolidine-2,3-dione
CID 98318753

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
The IUPAC name of 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione (CID 92847708) is 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
The canonical SMILES for 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is CCOc1ccc([C@@H]2[C@@H](N3C(=O)c4ccc([N+](=O)[O-])cc4C3=O)C(=O)N2c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
The InChIKey is DHSZVDNNSZRBPK-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H21N3O7/c1-3-36-19-9-4-15(5-10-19)22-23(26(32)27(22)16-6-11-18(35-2)12-7-16)28-24(30)20-13-8-17(29(33)34)14-21(20)25(28)31/h4-14,22-23H,3H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione?
2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione has a molecular weight of 487.47 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2-(4-ethoxyphenyl)-1-(4-methoxyphenyl)-4-oxoazetidin-3-yl]-5-nitroisoindole-1,3-dione is sourced from PubChem (CID 92847708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).