4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione

C26H17Cl5N2O6 — CID 6617906

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

4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (PubChem CID 6617906) has the molecular formula C26H17Cl5N2O6 and a molecular weight of 630.70 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 6617906
• Molecular Formula: C26H17Cl5N2O6
• Molecular Weight: 630.70 g/mol
• Exact Mass: 627.95
• IUPAC Name: 4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione
• SMILES: COc1ccc(OC)c(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(OC)c(Cl)c2)c1
• InChI: InChI=1S/C26H17Cl5N2O6/c1-37-11-5-7-14(38-2)12(9-11)22-23(26(36)32(22)10-4-6-15(39-3)13(27)8-10)33-24(34)16-17(25(33)35)19(29)21(31)20(30)18(16)28/h4-9,22-23H,1-3H3
• InChIKey: UGYJXNVHMFTJMI-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.70
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione (CID 6617906) is 4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is COc1ccc(OC)c(C2C(N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(OC)c(Cl)c2)c1.

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

The InChIKey is UGYJXNVHMFTJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17Cl5N2O6/c1-37-11-5-7-14(38-2)12(9-11)22-23(26(36)32(22)10-4-6-15(39-3)13(27)8-10)33-24(34)16-17(25(33)35)19(29)21(31)20(30)18(16)28/h4-9,22-23H,1-3H3.

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

4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione has a molecular weight of 630.70 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[1-(3-chloro-4-methoxyphenyl)-2-(2,5-dimethoxyphenyl)-4-oxoazetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 6617906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).