[7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate

C23H25NO7 — CID 24760622

IUPAC[7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN(CCO)C2=O
InChIInChI=1S/C23H25NO7/c1-12(2)4-5-15-19(31-23(30)20-13(3)8-14(26)9-18(20)27)10-16-17(21(15)28)11-24(6-7-25)22(16)29/h4,8-10,25-28H,5-7,11H2,1-3H3
InChIKeyHVNLWMCBYLOMFO-UHFFFAOYSA-N
MW427.45 g/mol
LogP2.79
Rot. Bonds6

About [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate

[7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate (PubChem CID 24760622) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate.

Molecular Properties

Compound Name[7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate
PubChem CID24760622
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name[7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate
SMILESCC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN(CCO)C2=O
InChIInChI=1S/C23H25NO7/c1-12(2)4-5-15-19(31-23(30)20-13(3)8-14(26)9-18(20)27)10-16-17(21(15)28)11-24(6-7-25)22(16)29/h4,8-10,25-28H,5-7,11H2,1-3H3
InChIKeyHVNLWMCBYLOMFO-UHFFFAOYSA-N
XLogP2.79
TPSA127.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 52.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The IUPAC name of [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate (CID 24760622) is [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate.
What is the SMILES notation for [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The canonical SMILES for [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate is CC(C)=CCc1c(OC(=O)c2c(C)cc(O)cc2O)cc2c(c1O)CN(CCO)C2=O.
What is the InChIKey of [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
The InChIKey is HVNLWMCBYLOMFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-12(2)4-5-15-19(31-23(30)20-13(3)8-14(26)9-18(20)27)10-16-17(21(15)28)11-24(6-7-25)22(16)29/h4,8-10,25-28H,5-7,11H2,1-3H3.
What are the key properties of [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate?
[7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate has a molecular weight of 427.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-hydroxy-2-(2-hydroxyethyl)-6-(3-methylbut-2-enyl)-3-oxo-1H-isoindol-5-yl] 2,4-dihydroxy-6-methylbenzoate is sourced from PubChem (CID 24760622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).