[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

C24H18FNO6 — CID 2490940

IUPAC[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(CCCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C24H18FNO6/c25-17-8-5-15(6-9-17)21(27)4-2-12-32-24(30)16-7-10-19-20(13-16)23(29)26(22(19)28)14-18-3-1-11-31-18/h1,3,5-11,13H,2,4,12,14H2
InChIKeyPWTZQKGYLJIPBQ-UHFFFAOYSA-N
MW435.41 g/mol
LogP4.03
Rot. Bonds8

About [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate

[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2490940) has the molecular formula C24H18FNO6 and a molecular weight of 435.41 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID2490940
Molecular FormulaC24H18FNO6
Molecular Weight435.41 g/mol
Exact Mass435.11
IUPAC Name[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(CCCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(F)cc1
InChIInChI=1S/C24H18FNO6/c25-17-8-5-15(6-9-17)21(27)4-2-12-32-24(30)16-7-10-19-20(13-16)23(29)26(22(19)28)14-18-3-1-11-31-18/h1,3,5-11,13H,2,4,12,14H2
InChIKeyPWTZQKGYLJIPBQ-UHFFFAOYSA-N
XLogP4.03
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 54.03
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

3-(4-fluorophenoxy)propyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 31198516
(2,3,4,5,6-pentafluorophenyl)methyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511203
2-(2-methylphenoxy)ethyl 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738804
(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-(3-chlorophenyl)-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 2491125
(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
[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 [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate (CID 2490940) is [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is O=C(CCCOC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O)c1ccc(F)cc1.
What is the InChIKey of [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is PWTZQKGYLJIPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FNO6/c25-17-8-5-15(6-9-17)21(27)4-2-12-32-24(30)16-7-10-19-20(13-16)23(29)26(22(19)28)14-18-3-1-11-31-18/h1,3,5-11,13H,2,4,12,14H2.
What are the key properties of [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate?
[4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 435.41 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-4-oxobutyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2490940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).