(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

C19H16FNO4 — CID 8764374

IUPAC(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3ccccc3F)cc2C1=O
InChIInChI=1S/C19H16FNO4/c1-2-3-10-21-17(22)13-9-8-12(11-14(13)18(21)23)19(24)25-16-7-5-4-6-15(16)20/h4-9,11H,2-3,10H2,1H3
InChIKeyRSIRFGSWVUBQSE-UHFFFAOYSA-N
MW341.34 g/mol
LogP3.44
Rot. Bonds5

About (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate

(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 8764374) has the molecular formula C19H16FNO4 and a molecular weight of 341.34 g/mol. Its IUPAC name is (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID8764374
Molecular FormulaC19H16FNO4
Molecular Weight341.34 g/mol
Exact Mass341.11
IUPAC Name(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)Oc3ccccc3F)cc2C1=O
InChIInChI=1S/C19H16FNO4/c1-2-3-10-21-17(22)13-9-8-12(11-14(13)18(21)23)19(24)25-16-7-5-4-6-15(16)20/h4-9,11H,2-3,10H2,1H3
InChIKeyRSIRFGSWVUBQSE-UHFFFAOYSA-N
XLogP3.44
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2617107
(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
(3-acetamidophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8874053
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4637727
(6-bromonaphthalen-2-yl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 4003314
2-butyl-N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 27756862
2-butyl-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 24549311
2-butyl-1,3-dioxo-N-phenylisoindole-5-carboxamide
CID 2598570
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 8764374) is (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)Oc3ccccc3F)cc2C1=O.
What is the InChIKey of (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is RSIRFGSWVUBQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO4/c1-2-3-10-21-17(22)13-9-8-12(11-14(13)18(21)23)19(24)25-16-7-5-4-6-15(16)20/h4-9,11H,2-3,10H2,1H3.
What are the key properties of (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 341.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 8764374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).