ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate

C16H17NO5 — CID 10425054

IUPACethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate
SMILESCCOC(=O)/C=C1\c2ccccc2C(=O)N1CC(=O)OCC
InChIInChI=1S/C16H17NO5/c1-3-21-14(18)9-13-11-7-5-6-8-12(11)16(20)17(13)10-15(19)22-4-2/h5-9H,3-4,10H2,1-2H3/b13-9+
InChIKeyIIFSRHMPVVEEKZ-UKTHLTGXSA-N
MW303.31 g/mol
LogP1.61
Rot. Bonds5

About ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate

ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate (PubChem CID 10425054) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate
PubChem CID10425054
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate
SMILESCCOC(=O)/C=C1\c2ccccc2C(=O)N1CC(=O)OCC
InChIInChI=1S/C16H17NO5/c1-3-21-14(18)9-13-11-7-5-6-8-12(11)16(20)17(13)10-15(19)22-4-2/h5-9H,3-4,10H2,1-2H3/b13-9+
InChIKeyIIFSRHMPVVEEKZ-UKTHLTGXSA-N
XLogP1.61
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate?
The IUPAC name of ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate (CID 10425054) is ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate.
What is the SMILES notation for ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate?
The canonical SMILES for ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate is CCOC(=O)/C=C1\c2ccccc2C(=O)N1CC(=O)OCC.
What is the InChIKey of ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate?
The InChIKey is IIFSRHMPVVEEKZ-UKTHLTGXSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-21-14(18)9-13-11-7-5-6-8-12(11)16(20)17(13)10-15(19)22-4-2/h5-9H,3-4,10H2,1-2H3/b13-9+.
What are the key properties of ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate?
ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate has a molecular weight of 303.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1E)-1-(2-ethoxy-2-oxoethylidene)-3-oxoisoindol-2-yl]acetate is sourced from PubChem (CID 10425054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).