2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

C18H18FNO5 — CID 42968304

IUPAC2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)OCCOc1ccccc1F
InChIInChI=1S/C18H18FNO5/c19-14-7-3-4-8-15(14)24-9-10-25-16(21)11-20-17(22)12-5-1-2-6-13(12)18(20)23/h1-4,7-8,12-13H,5-6,9-11H2
InChIKeyNCNMDTJYOFGCJU-UHFFFAOYSA-N
MW347.34 g/mol
LogP1.70
Rot. Bonds6

About 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate

2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (PubChem CID 42968304) has the molecular formula C18H18FNO5 and a molecular weight of 347.34 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
PubChem CID42968304
Molecular FormulaC18H18FNO5
Molecular Weight347.34 g/mol
Exact Mass347.12
IUPAC Name2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
SMILESO=C(CN1C(=O)C2CC=CCC2C1=O)OCCOc1ccccc1F
InChIInChI=1S/C18H18FNO5/c19-14-7-3-4-8-15(14)24-9-10-25-16(21)11-20-17(22)12-5-1-2-6-13(12)18(20)23/h1-4,7-8,12-13H,5-6,9-11H2
InChIKeyNCNMDTJYOFGCJU-UHFFFAOYSA-N
XLogP1.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7118477
[2-[2-(2-methoxyphenoxy)ethylamino]-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 9403703
2-(2-fluorophenoxy)ethyl 2-(4-fluorophenyl)acetate
CID 78760245
[4-(4-fluorobenzoyl)phenyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 7931069
2-(2-fluorophenoxy)ethyl 4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoate
CID 3937660
N-[2-(2-fluorophenoxy)ethyl]cyclopent-3-ene-1-carboxamide
CID 131923892
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2-ethoxyphenyl)acetamide
CID 7699408
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 42976139
[2-oxo-2-(4-phenyldiazenylanilino)ethyl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794521
(2-fluorophenyl) 2-(1,3-dioxoisoindol-2-yl)acetate
CID 8764408
2-[2-(2-fluorophenoxy)ethyl]isoindole-1,3-dione
CID 934440
[1-(N-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate
CID 46794422

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate (CID 42968304) is 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is O=C(CN1C(=O)C2CC=CCC2C1=O)OCCOc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
The InChIKey is NCNMDTJYOFGCJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNO5/c19-14-7-3-4-8-15(14)24-9-10-25-16(21)11-20-17(22)12-5-1-2-6-13(12)18(20)23/h1-4,7-8,12-13H,5-6,9-11H2.
What are the key properties of 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate?
2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate has a molecular weight of 347.34 g/mol, XLogP of 1.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetate is sourced from PubChem (CID 42968304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).