[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate

C25H21NO9 — CID 139511912

IUPAC[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate
SMILESCOc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(CCO)C3=O
InChIInChI=1S/C25H21NO9/c1-12(28)35-23-15-10-18(32-3)17(31-2)9-14(15)20(13-4-5-16-19(8-13)34-11-33-16)21-22(23)25(30)26(6-7-27)24(21)29/h4-5,8-10,27H,6-7,11H2,1-3H3
InChIKeySJXKMGFCJZSIQW-UHFFFAOYSA-N
MW479.44 g/mol
LogP2.77
Rot. Bonds6

About [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate

[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate (PubChem CID 139511912) has the molecular formula C25H21NO9 and a molecular weight of 479.44 g/mol. Its IUPAC name is [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate.

Molecular Properties

Compound Name[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate
PubChem CID139511912
Molecular FormulaC25H21NO9
Molecular Weight479.44 g/mol
Exact Mass479.12
IUPAC Name[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate
SMILESCOc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(CCO)C3=O
InChIInChI=1S/C25H21NO9/c1-12(28)35-23-15-10-18(32-3)17(31-2)9-14(15)20(13-4-5-16-19(8-13)34-11-33-16)21-22(23)25(30)26(6-7-27)24(21)29/h4-5,8-10,27H,6-7,11H2,1-3H3
InChIKeySJXKMGFCJZSIQW-UHFFFAOYSA-N
XLogP2.77
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.44
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate?
The IUPAC name of [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate (CID 139511912) is [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate.
What is the SMILES notation for [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate?
The canonical SMILES for [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate is COc1cc2c(OC(C)=O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)N(CCO)C3=O.
What is the InChIKey of [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate?
The InChIKey is SJXKMGFCJZSIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO9/c1-12(28)35-23-15-10-18(32-3)17(31-2)9-14(15)20(13-4-5-16-19(8-13)34-11-33-16)21-22(23)25(30)26(6-7-27)24(21)29/h4-5,8-10,27H,6-7,11H2,1-3H3.
What are the key properties of [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate?
[9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate has a molecular weight of 479.44 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(1,3-benzodioxol-5-yl)-2-(2-hydroxyethyl)-6,7-dimethoxy-1,3-dioxobenzo[f]isoindol-4-yl] acetate is sourced from PubChem (CID 139511912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).