2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

C23H23NO7 — CID 170224702

IUPAC2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1OC
InChIInChI=1S/C23H23NO7/c1-4-10-30-19-9-7-15(12-20(19)29-3)24-21(26)17-8-6-14(11-18(17)22(24)27)23(28)31-13-16(25)5-2/h4,6-9,11-12,16,25H,1,5,10,13H2,2-3H3
InChIKeyLSVBHEQQCUUEAR-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.99
Rot. Bonds9

About 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate

2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 170224702) has the molecular formula C23H23NO7 and a molecular weight of 425.44 g/mol. Its IUPAC name is 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID170224702
Molecular FormulaC23H23NO7
Molecular Weight425.44 g/mol
Exact Mass425.15
IUPAC Name2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESC=CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1OC
InChIInChI=1S/C23H23NO7/c1-4-10-30-19-9-7-15(12-20(19)29-3)24-21(26)17-8-6-14(11-18(17)22(24)27)23(28)31-13-16(25)5-2/h4,6-9,11-12,16,25H,1,5,10,13H2,2-3H3
InChIKeyLSVBHEQQCUUEAR-UHFFFAOYSA-N
XLogP2.99
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 170224702) is 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is C=CCOc1ccc(N2C(=O)c3ccc(C(=O)OCC(O)CC)cc3C2=O)cc1OC.
What is the InChIKey of 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is LSVBHEQQCUUEAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO7/c1-4-10-30-19-9-7-15(12-20(19)29-3)24-21(26)17-8-6-14(11-18(17)22(24)27)23(28)31-13-16(25)5-2/h4,6-9,11-12,16,25H,1,5,10,13H2,2-3H3.
What are the key properties of 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate?
2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl 2-(3-methoxy-4-prop-2-enoxyphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 170224702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).