2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C20H19NO7 — CID 170224640

IUPAC2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(O)c(OC)c1)C2=O
InChIInChI=1S/C20H19NO7/c1-3-13(22)10-28-20(26)11-4-6-14-15(8-11)19(25)21(18(14)24)12-5-7-16(23)17(9-12)27-2/h4-9,13,22-23H,3,10H2,1-2H3
InChIKeyOLGUQWGEYOFEHC-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.13
Rot. Bonds6

About 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 170224640) has the molecular formula C20H19NO7 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID170224640
Molecular FormulaC20H19NO7
Molecular Weight385.37 g/mol
Exact Mass385.12
IUPAC Name2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCCC(O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(O)c(OC)c1)C2=O
InChIInChI=1S/C20H19NO7/c1-3-13(22)10-28-20(26)11-4-6-14-15(8-11)19(25)21(18(14)24)12-5-7-16(23)17(9-12)27-2/h4-9,13,22-23H,3,10H2,1-2H3
InChIKeyOLGUQWGEYOFEHC-UHFFFAOYSA-N
XLogP2.13
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 170224640) is 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is CCC(O)COC(=O)c1ccc2c(c1)C(=O)N(c1ccc(O)c(OC)c1)C2=O.
What is the InChIKey of 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is OLGUQWGEYOFEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO7/c1-3-13(22)10-28-20(26)11-4-6-14-15(8-11)19(25)21(18(14)24)12-5-7-16(23)17(9-12)27-2/h4-9,13,22-23H,3,10H2,1-2H3.
What are the key properties of 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 385.37 g/mol, XLogP of 2.13, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 170224640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).