3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C23H18FNO6 — CID 31198516

IUPAC3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCCCOc1ccc(F)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C23H18FNO6/c24-16-5-7-17(8-6-16)29-11-2-12-31-23(28)15-4-9-19-20(13-15)22(27)25(21(19)26)14-18-3-1-10-30-18/h1,3-10,13H,2,11-12,14H2
InChIKeyDKMKFFOAHACWDY-UHFFFAOYSA-N
MW423.40 g/mol
LogP3.84
Rot. Bonds8

About 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 31198516) has the molecular formula C23H18FNO6 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID31198516
Molecular FormulaC23H18FNO6
Molecular Weight423.40 g/mol
Exact Mass423.11
IUPAC Name3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCCCOc1ccc(F)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C23H18FNO6/c24-16-5-7-17(8-6-16)29-11-2-12-31-23(28)15-4-9-19-20(13-15)22(27)25(21(19)26)14-18-3-1-10-30-18/h1,3-10,13H,2,11-12,14H2
InChIKeyDKMKFFOAHACWDY-UHFFFAOYSA-N
XLogP3.84
TPSA86.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490940
2-(2-methylphenoxy)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738804
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
(5-fluoro-2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738814
(2-ethoxy-2-oxoethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 27041622
2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 887709
[2-[[2-(4-fluoroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511124
(2-methoxyphenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738829
(2-oxo-2-pyrrolidin-1-ylethyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491106
(3-carbamoylphenyl) 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 55828982
[2-(diethylamino)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2490668
(3-methyl-1,2-oxazol-5-yl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 18099878

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 31198516) is 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is O=C(OCCCOc1ccc(F)cc1)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is DKMKFFOAHACWDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO6/c24-16-5-7-17(8-6-16)29-11-2-12-31-23(28)15-4-9-19-20(13-15)22(27)25(21(19)26)14-18-3-1-10-30-18/h1,3-10,13H,2,11-12,14H2.
What are the key properties of 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 423.40 g/mol, XLogP of 3.84, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 31198516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).