ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate

C20H20N2O8 — CID 87891076

IUPACethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2C=C3C=CC([N+](=O)[O-])C(=O)C3C2)c(O)c1
InChIInChI=1S/C20H20N2O8/c1-2-29-19(25)11-30-13-4-5-14(17(23)7-13)18(24)10-21-8-12-3-6-16(22(27)28)20(26)15(12)9-21/h3-8,15-16,23H,2,9-11H2,1H3
InChIKeyWTSNGWOQUJULFS-UHFFFAOYSA-N
MW416.39 g/mol
LogP1.12
Rot. Bonds8

About ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate

ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate (PubChem CID 87891076) has the molecular formula C20H20N2O8 and a molecular weight of 416.39 g/mol. Its IUPAC name is ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate
PubChem CID87891076
Molecular FormulaC20H20N2O8
Molecular Weight416.39 g/mol
Exact Mass416.12
IUPAC Nameethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(C(=O)CN2C=C3C=CC([N+](=O)[O-])C(=O)C3C2)c(O)c1
InChIInChI=1S/C20H20N2O8/c1-2-29-19(25)11-30-13-4-5-14(17(23)7-13)18(24)10-21-8-12-3-6-16(22(27)28)20(26)15(12)9-21/h3-8,15-16,23H,2,9-11H2,1H3
InChIKeyWTSNGWOQUJULFS-UHFFFAOYSA-N
XLogP1.12
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate (CID 87891076) is ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate is CCOC(=O)COc1ccc(C(=O)CN2C=C3C=CC([N+](=O)[O-])C(=O)C3C2)c(O)c1.
What is the InChIKey of ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
The InChIKey is WTSNGWOQUJULFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O8/c1-2-29-19(25)11-30-13-4-5-14(17(23)7-13)18(24)10-21-8-12-3-6-16(22(27)28)20(26)15(12)9-21/h3-8,15-16,23H,2,9-11H2,1H3.
What are the key properties of ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate?
ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate has a molecular weight of 416.39 g/mol, XLogP of 1.12, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-hydroxy-4-[2-(6-nitro-7-oxo-6,7a-dihydro-1H-isoindol-2-yl)acetyl]phenoxy]acetate is sourced from PubChem (CID 87891076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).