4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione

C14H13Cl4NO4 — CID 59733613

IUPAC4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione
SMILESCC(C)(C)[C@@H](C(O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C14H13Cl4NO4/c1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15/h10,13,22-23H,1-3H3/t10-/m1/s1
InChIKeyGLFDNPFRQQLIBI-SNVBAGLBSA-N
MW401.07 g/mol
LogP3.62
Rot. Bonds2

About 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione

4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione (PubChem CID 59733613) has the molecular formula C14H13Cl4NO4 and a molecular weight of 401.07 g/mol. Its IUPAC name is 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione
PubChem CID59733613
Molecular FormulaC14H13Cl4NO4
Molecular Weight401.07 g/mol
Exact Mass398.96
IUPAC Name4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione
SMILESCC(C)(C)[C@@H](C(O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C14H13Cl4NO4/c1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15/h10,13,22-23H,1-3H3/t10-/m1/s1
InChIKeyGLFDNPFRQQLIBI-SNVBAGLBSA-N
XLogP3.62
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.07
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione (CID 59733613) is 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione is CC(C)(C)[C@@H](C(O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione?
The InChIKey is GLFDNPFRQQLIBI-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H13Cl4NO4/c1-14(2,3)10(13(22)23)19-11(20)4-5(12(19)21)7(16)9(18)8(17)6(4)15/h10,13,22-23H,1-3H3/t10-/m1/s1.
What are the key properties of 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione?
4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione has a molecular weight of 401.07 g/mol, XLogP of 3.62, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 59733613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).