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

C27H19Cl5N2O6 — CID 99658812

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

4,5,6,7-tetrachloro-2-[(3R,4R)-1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione (PubChem CID 99658812) has the molecular formula C27H19Cl5N2O6 and a molecular weight of 644.72 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(3R,4R)-1-(3-chloro-2-methylphenyl)-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,4R)-1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione
• PubChem CID: 99658812
• Molecular Formula: C27H19Cl5N2O6
• Molecular Weight: 644.72 g/mol
• Exact Mass: 641.97
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(3R,4R)-1-(3-chloro-2-methylphenyl)-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)N2c2cccc(Cl)c2C)cc(OC)c1OC
• InChI: InChI=1S/C27H19Cl5N2O6/c1-10-12(28)6-5-7-13(10)33-22(11-8-14(38-2)24(40-4)15(9-11)39-3)23(27(33)37)34-25(35)16-17(26(34)36)19(30)21(32)20(31)18(16)29/h5-9,22-23H,1-4H3/t22-,23-/m1/s1
• InChIKey: KDPYOPGPXPCHIT-DHIUTWEWSA-N
• XLogP: 7.04
• 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	644.72
LogP ≤ 5	7.04
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,4R)-1-(3-chloro-2-methylphenyl)-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,4R)-1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione (CID 99658812) is 4,5,6,7-tetrachloro-2-[(3R,4R)-1-(3-chloro-2-methylphenyl)-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,4R)-1-(3-chloro-2-methylphenyl)-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,4R)-1-(3-chloro-2-methylphenyl)-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)N2c2cccc(Cl)c2C)cc(OC)c1OC.

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

The InChIKey is KDPYOPGPXPCHIT-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H19Cl5N2O6/c1-10-12(28)6-5-7-13(10)33-22(11-8-14(38-2)24(40-4)15(9-11)39-3)23(27(33)37)34-25(35)16-17(26(34)36)19(30)21(32)20(31)18(16)29/h5-9,22-23H,1-4H3/t22-,23-/m1/s1.

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

4,5,6,7-tetrachloro-2-[(3R,4R)-1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione has a molecular weight of 644.72 g/mol, XLogP of 7.04, 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,4R)-1-(3-chloro-2-methylphenyl)-2-oxo-4-(3,4,5-trimethoxyphenyl)azetidin-3-yl]isoindole-1,3-dione is sourced from PubChem (CID 99658812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).