ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate

C21H21FN2O4 — CID 46277954

IUPACethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC(c1ccc(F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H21FN2O4/c1-2-28-20(26)12-23-19(25)11-18(14-7-9-16(22)10-8-14)24-13-15-5-3-4-6-17(15)21(24)27/h3-10,18H,2,11-13H2,1H3,(H,23,25)
InChIKeySXNQZNKALDYNGH-UHFFFAOYSA-N
MW384.41 g/mol
LogP2.59
Rot. Bonds7

About ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate

ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate (PubChem CID 46277954) has the molecular formula C21H21FN2O4 and a molecular weight of 384.41 g/mol. Its IUPAC name is ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
PubChem CID46277954
Molecular FormulaC21H21FN2O4
Molecular Weight384.41 g/mol
Exact Mass384.15
IUPAC Nameethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)CC(c1ccc(F)cc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C21H21FN2O4/c1-2-28-20(26)12-23-19(25)11-18(14-7-9-16(22)10-8-14)24-13-15-5-3-4-6-17(15)21(24)27/h3-10,18H,2,11-13H2,1H3,(H,23,25)
InChIKeySXNQZNKALDYNGH-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
The IUPAC name of ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate (CID 46277954) is ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate is CCOC(=O)CNC(=O)CC(c1ccc(F)cc1)N1Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
The InChIKey is SXNQZNKALDYNGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O4/c1-2-28-20(26)12-23-19(25)11-18(14-7-9-16(22)10-8-14)24-13-15-5-3-4-6-17(15)21(24)27/h3-10,18H,2,11-13H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate?
ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate has a molecular weight of 384.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(4-fluorophenyl)-3-(3-oxo-1H-isoindol-2-yl)propanoyl]amino]acetate is sourced from PubChem (CID 46277954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).