2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione

C20H19Cl4NO3 — CID 69251884

IUPAC2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1C[C@@H](O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H19Cl4NO3/c21-14-12-13(15(22)17(24)16(14)23)19(28)25(18(12)27)7-11(26)20-4-8-1-9(5-20)3-10(2-8)6-20/h8-11,26H,1-7H2/t8?,9?,10?,11-,20?/m1/s1
InChIKeyZXUAMBKLBZDFAO-KBFQAOFMSA-N
MW463.19 g/mol
LogP5.47
Rot. Bonds3

About 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione

2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 69251884) has the molecular formula C20H19Cl4NO3 and a molecular weight of 463.19 g/mol. Its IUPAC name is 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID69251884
Molecular FormulaC20H19Cl4NO3
Molecular Weight463.19 g/mol
Exact Mass461.01
IUPAC Name2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1C[C@@H](O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H19Cl4NO3/c21-14-12-13(15(22)17(24)16(14)23)19(28)25(18(12)27)7-11(26)20-4-8-1-9(5-20)3-10(2-8)6-20/h8-11,26H,1-7H2/t8?,9?,10?,11-,20?/m1/s1
InChIKeyZXUAMBKLBZDFAO-KBFQAOFMSA-N
XLogP5.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.19
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione (CID 69251884) is 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1C[C@@H](O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is ZXUAMBKLBZDFAO-KBFQAOFMSA-N. The full InChI is InChI=1S/C20H19Cl4NO3/c21-14-12-13(15(22)17(24)16(14)23)19(28)25(18(12)27)7-11(26)20-4-8-1-9(5-20)3-10(2-8)6-20/h8-11,26H,1-7H2/t8?,9?,10?,11-,20?/m1/s1.
What are the key properties of 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 463.19 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 69251884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).