2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate

C22H21NO6 — CID 170224697

IUPAC2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate
SMILESC=CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1
InChIInChI=1S/C22H21NO6/c1-3-11-28-17-8-6-15(7-9-17)23-20(25)18-10-5-14(12-19(18)21(23)26)22(27)29-13-16(24)4-2/h3,5-10,12,16,24H,1,4,11,13H2,2H3
InChIKeyHOLOHKOVXCUVQI-UHFFFAOYSA-N
MW395.41 g/mol
LogP2.98
Rot. Bonds8

About 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate

2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate (PubChem CID 170224697) has the molecular formula C22H21NO6 and a molecular weight of 395.41 g/mol. Its IUPAC name is 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate
PubChem CID170224697
Molecular FormulaC22H21NO6
Molecular Weight395.41 g/mol
Exact Mass395.14
IUPAC Name2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate
SMILESC=CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1
InChIInChI=1S/C22H21NO6/c1-3-11-28-17-8-6-15(7-9-17)23-20(25)18-10-5-14(12-19(18)21(23)26)22(27)29-13-16(24)4-2/h3,5-10,12,16,24H,1,4,11,13H2,2H3
InChIKeyHOLOHKOVXCUVQI-UHFFFAOYSA-N
XLogP2.98
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(4-hydroxy-3-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 170224640
2-hydroxybutyl 2-[3,4-bis(prop-2-ynoxy)phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 170224794
2-methylpropyl 2-(4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 827675
[(2S)-1-amino-1-oxopropan-2-yl] 2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2590106
propyl 2-(4-methoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2322843
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
2-(4-ethoxyphenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 867582
2-hydroxybutyl 2-(6-hydroxynaphthalen-1-yl)-1,3-dioxoisoindole-5-carboxylate
CID 170224683
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
2-hydroxybutyl 2-(2-methyl-3-prop-2-ynoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 170224774

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate?
The IUPAC name of 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate (CID 170224697) is 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate?
The canonical SMILES for 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate is C=CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1.
What is the InChIKey of 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate?
The InChIKey is HOLOHKOVXCUVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6/c1-3-11-28-17-8-6-15(7-9-17)23-20(25)18-10-5-14(12-19(18)21(23)26)22(27)29-13-16(24)4-2/h3,5-10,12,16,24H,1,4,11,13H2,2H3.
What are the key properties of 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate?
2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate has a molecular weight of 395.41 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 1,3-dioxo-2-(4-prop-2-enoxyphenyl)isoindole-5-carboxylate is sourced from PubChem (CID 170224697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).