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

C20H18FNO4 — CID 2617107

IUPAC(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3ccccc3F)cc2C1=O
InChIInChI=1S/C20H18FNO4/c1-2-3-10-22-18(23)15-9-8-13(11-16(15)19(22)24)20(25)26-12-14-6-4-5-7-17(14)21/h4-9,11H,2-3,10,12H2,1H3
InChIKeySYFDILKWVJXVAV-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.58
Rot. Bonds6

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

(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (PubChem CID 2617107) has the molecular formula C20H18FNO4 and a molecular weight of 355.37 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
PubChem CID2617107
Molecular FormulaC20H18FNO4
Molecular Weight355.37 g/mol
Exact Mass355.12
IUPAC Name(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
SMILESCCCCN1C(=O)c2ccc(C(=O)OCc3ccccc3F)cc2C1=O
InChIInChI=1S/C20H18FNO4/c1-2-3-10-22-18(23)15-9-8-13(11-16(15)19(22)24)20(25)26-12-14-6-4-5-7-17(14)21/h4-9,11H,2-3,10,12H2,1H3
InChIKeySYFDILKWVJXVAV-UHFFFAOYSA-N
XLogP3.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dioxoisoindol-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 3564306
(2-fluorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 8764374
(2-methylphenyl)methyl 2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxylate
CID 7738451
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624535
2-butyl-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 24549311
(1-cyanoindolizin-2-yl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 55482263
(2-fluorophenyl)methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7637726
(4-chlorophenyl) 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 2667157
4-O-[(2-fluorophenyl)methyl] 1-O-nonyl benzene-1,4-dicarboxylate
CID 91740361
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7624638
(2-fluorophenyl)methyl 3-fluoro-4-methylbenzoate
CID 52515102
2-butyl-N-[2-(2-methoxyphenyl)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 27756862

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate (CID 2617107) is (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is CCCCN1C(=O)c2ccc(C(=O)OCc3ccccc3F)cc2C1=O.
What is the InChIKey of (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is SYFDILKWVJXVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FNO4/c1-2-3-10-22-18(23)15-9-8-13(11-16(15)19(22)24)20(25)26-12-14-6-4-5-7-17(14)21/h4-9,11H,2-3,10,12H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate?
(2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 355.37 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-butyl-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 2617107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).