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

C20H19Cl4NO4 — CID 164674900

IUPAC2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H](C(O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H19Cl4NO4/c21-12-10-11(13(22)15(24)14(12)23)18(27)25(17(10)26)16(19(28)29)20-4-7-1-8(5-20)3-9(2-7)6-20/h7-9,16,19,28-29H,1-6H2/t7?,8?,9?,16-,20?/m0/s1
InChIKeyLKVCLTDKCFJTKR-XMADANLFSA-N
MW479.19 g/mol
LogP4.79
Rot. Bonds3

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

2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione (PubChem CID 164674900) has the molecular formula C20H19Cl4NO4 and a molecular weight of 479.19 g/mol. Its IUPAC name is 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
PubChem CID164674900
Molecular FormulaC20H19Cl4NO4
Molecular Weight479.19 g/mol
Exact Mass477.01
IUPAC Name2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
SMILESO=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H](C(O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H19Cl4NO4/c21-12-10-11(13(22)15(24)14(12)23)18(27)25(17(10)26)16(19(28)29)20-4-7-1-8(5-20)3-9(2-7)6-20/h7-9,16,19,28-29H,1-6H2/t7?,8?,9?,16-,20?/m0/s1
InChIKeyLKVCLTDKCFJTKR-XMADANLFSA-N
XLogP4.79
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.19
LogP ≤ 54.79
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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Related Compounds

bis(rhodium);4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione
CID 59733612
Adamantan-1-yl-(4,5,6,7-tetrachloro-1,3-dioxo-1,3-dihydro-isoindol-2yl)-acetic acid
CID 69252994
1H-Isoindole-1,3(2H)-dione, 4,5,6,7-tetrachloro-2-tricyclo(3.3.1.13,7)dec-2-yl-
CID 64476
2-[(1S)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione;bis(rhodium)
CID 134939839
carbanide;bis(rhodium(3+));4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione
CID 134945335
2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione;bis(rhodium)
CID 164674899
4,5,6,7-Tetrachloro-1,3-dioxoisoindolin-2-yl adamantane-1-carboxylate
CID 168267511
4,5,6,7-Tetrachloro-1,3-dioxoisoindolin-2-yl 2-((3r,5r,7r)-adamantan-1-yl)acetate
CID 168267520
(2S)-2-(1-adamantyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid
CID 11990350
2-[(1S)-1-(1-adamantyl)-2-hydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione
CID 59733556
2-[(1R)-1-(1-adamantyl)-2-methanidylpropyl]-4,5,6,7-tetrachloroisoindole-1,3-dione;bis(rhodium)
CID 59733579
4,5,6,7-tetrachloro-2-[(2S)-1,1-dihydroxy-3,3-dimethylbutan-2-yl]isoindole-1,3-dione
CID 59733613

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The IUPAC name of 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione (CID 164674900) is 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione.
What is the SMILES notation for 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The canonical SMILES for 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione is O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1[C@@H](C(O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
The InChIKey is LKVCLTDKCFJTKR-XMADANLFSA-N. The full InChI is InChI=1S/C20H19Cl4NO4/c21-12-10-11(13(22)15(24)14(12)23)18(27)25(17(10)26)16(19(28)29)20-4-7-1-8(5-20)3-9(2-7)6-20/h7-9,16,19,28-29H,1-6H2/t7?,8?,9?,16-,20?/m0/s1.
What are the key properties of 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione?
2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione has a molecular weight of 479.19 g/mol, XLogP of 4.79, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-(1-adamantyl)-2,2-dihydroxyethyl]-4,5,6,7-tetrachloroisoindole-1,3-dione is sourced from PubChem (CID 164674900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).