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

C26H16Cl6N2O6 — CID 99668771

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

4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione (PubChem CID 99668771) has the molecular formula C26H16Cl6N2O6 and a molecular weight of 665.14 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 99668771
• Molecular Formula: C26H16Cl6N2O6
• Molecular Weight: 665.14 g/mol
• Exact Mass: 661.91
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
• SMILES: COc1cc([C@H]2[C@@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC
• InChI: InChI=1S/C26H16Cl6N2O6/c1-38-13-6-9(7-14(39-2)23(13)40-3)21-22(26(37)33(21)10-4-5-11(27)12(28)8-10)34-24(35)15-16(25(34)36)18(30)20(32)19(31)17(15)29/h4-8,21-22H,1-3H3/t21-,22+/m0/s1
• InChIKey: UXOBXWGDZCVSBM-FCHUYYIVSA-N
• XLogP: 7.39
• TPSA: 85.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.14
LogP ≤ 5	7.39
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-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione (CID 99668771) is 4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione.

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

The canonical SMILES for 4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione is COc1cc([C@H]2[C@@H](N3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)C(=O)N2c2ccc(Cl)c(Cl)c2)cc(OC)c1OC.

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

The InChIKey is UXOBXWGDZCVSBM-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H16Cl6N2O6/c1-38-13-6-9(7-14(39-2)23(13)40-3)21-22(26(37)33(21)10-4-5-11(27)12(28)8-10)34-24(35)15-16(25(34)36)18(30)20(32)19(31)17(15)29/h4-8,21-22H,1-3H3/t21-,22+/m0/s1.

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

4,5,6,7-tetrachloro-2-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 665.14 g/mol, XLogP of 7.39, 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-[(3R,4S)-1-(3,4-dichlorophenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 99668771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).