4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C27H20Cl4N2O5 — CID 98122337

About 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 98122337) has the molecular formula C27H20Cl4N2O5 and a molecular weight of 594.28 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 98122337
• Molecular Formula: C27H20Cl4N2O5
• Molecular Weight: 594.28 g/mol
• Exact Mass: 592.01
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• SMILES: COc1ccc([C@@H]2[C@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC
• InChI: InChI=1S/C27H20Cl4N2O5/c1-11-5-7-14(9-12(11)2)32-23(13-6-8-15(37-3)16(10-13)38-4)24(27(32)36)33-25(34)17-18(26(33)35)20(29)22(31)21(30)19(17)28/h5-10,23-24H,1-4H3/t23-,24+/m1/s1
• InChIKey: PHALNRGQERBOSS-RPWUZVMVSA-N
• XLogP: 6.69
• TPSA: 76.15 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.28
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 98122337) is 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is COc1ccc([C@@H]2[C@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(C)c(C)c2)cc1OC.

What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The InChIKey is PHALNRGQERBOSS-RPWUZVMVSA-N. The full InChI is InChI=1S/C27H20Cl4N2O5/c1-11-5-7-14(9-12(11)2)32-23(13-6-8-15(37-3)16(10-13)38-4)24(27(32)36)33-25(34)17-18(26(33)35)20(29)22(31)21(30)19(17)28/h5-10,23-24H,1-4H3/t23-,24+/m1/s1.

What are the key properties of 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 594.28 g/mol, XLogP of 6.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[(2R,3S)-2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 98122337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).