4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione

C29H41Cl4NO5 — CID 162411009

About 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione (PubChem CID 162411009) has the molecular formula C29H41Cl4NO5 and a molecular weight of 625.46 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione
• PubChem CID: 162411009
• Molecular Formula: C29H41Cl4NO5
• Molecular Weight: 625.46 g/mol
• Exact Mass: 623.17
• IUPAC Name: 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione
• SMILES: CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
• InChI: InChI=1S/C29H41Cl4NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(39-29(2,3)38-19)18(17-35)34-27(36)20-21(28(34)37)23(31)25(33)24(32)22(20)30/h18-19,26,35H,4-17H2,1-3H3/t18-,19+,26-/m0/s1
• InChIKey: QJFJMRBEVJIUCR-ANSQWYIGSA-N
• XLogP: 8.87
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.46
LogP ≤ 5	8.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione?

The IUPAC name of 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione (CID 162411009) is 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione.

What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione?

The canonical SMILES for 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione is CCCCCCCCCCCCCC[C@H]1OC(C)(C)O[C@H]1[C@H](CO)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.

What is the InChIKey of 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione?

The InChIKey is QJFJMRBEVJIUCR-ANSQWYIGSA-N. The full InChI is InChI=1S/C29H41Cl4NO5/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-19-26(39-29(2,3)38-19)18(17-35)34-27(36)20-21(28(34)37)23(31)25(33)24(32)22(20)30/h18-19,26,35H,4-17H2,1-3H3/t18-,19+,26-/m0/s1.

What are the key properties of 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione?

4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione has a molecular weight of 625.46 g/mol, XLogP of 8.87, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,7-tetrachloro-2-[(1S)-1-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]-2-hydroxyethyl]isoindole-1,3-dione is sourced from PubChem (CID 162411009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).