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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Related Compounds

2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 170224702
2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 170224794
2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate
CID 170224697
2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate
CID 170224683
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 170224774
2-hydroxybutyl 2-(3,7-dimethyloct-6-enyl)-1,3-dioxoisoindole-5-carboxylate
CID 159229141
pentyl 1,3-dioxo-2-(4-pentoxycarbonylphenyl)isoindole-5-carboxylate
CID 5056605
pentadecyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3675019
[2-hydroxy-3-[8-[[2-[1-hydroxy-2-[2-[3-hydroxy-4-(hydroxymethyl)phenyl]-1,3-dioxoisoindole-5-carbonyl]oxyethoxy]naphthalen-1-yl]methyl]naphthalen-2-yl]oxypropyl] 2-(3-hydroxy-4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate;methane
CID 161340286
ethyl 2-(4-acetamidophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 24530050

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).