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

C25H14Cl6N2O5 — CID 99666705

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

4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 99666705) has the molecular formula C25H14Cl6N2O5 and a molecular weight of 635.11 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 99666705
• Molecular Formula: C25H14Cl6N2O5
• Molecular Weight: 635.11 g/mol
• Exact Mass: 631.90
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-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)N2c2cc(Cl)cc(Cl)c2)cc1OC
• InChI: InChI=1S/C25H14Cl6N2O5/c1-37-13-4-3-9(5-14(13)38-2)21-22(25(36)32(21)12-7-10(26)6-11(27)8-12)33-23(34)15-16(24(33)35)18(29)20(31)19(30)17(15)28/h3-8,21-22H,1-2H3/t21-,22+/m0/s1
• InChIKey: WQMHETOZWHNHBF-FCHUYYIVSA-N
• XLogP: 7.38
• 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	635.11
LogP ≤ 5	7.38
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-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 99666705) is 4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-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)N2c2cc(Cl)cc(Cl)c2)cc1OC.

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

The InChIKey is WQMHETOZWHNHBF-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H14Cl6N2O5/c1-37-13-4-3-9(5-14(13)38-2)21-22(25(36)32(21)12-7-10(26)6-11(27)8-12)33-23(34)15-16(24(33)35)18(29)20(31)19(30)17(15)28/h3-8,21-22H,1-2H3/t21-,22+/m0/s1.

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

4,5,6,7-tetrachloro-2-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 635.11 g/mol, XLogP of 7.38, 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-[(2S,3R)-1-(3,5-dichlorophenyl)-2-(3,4-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 99666705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).