benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

C22H14FNO4 — CID 7359783

IUPACbenzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C22H14FNO4/c23-16-7-9-17(10-8-16)24-20(25)18-11-6-15(12-19(18)21(24)26)22(27)28-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyNWHCYNDDNJJWHF-UHFFFAOYSA-N
MW375.36 g/mol
LogP3.98
Rot. Bonds4

About benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7359783) has the molecular formula C22H14FNO4 and a molecular weight of 375.36 g/mol. Its IUPAC name is benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7359783
Molecular FormulaC22H14FNO4
Molecular Weight375.36 g/mol
Exact Mass375.09
IUPAC Namebenzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(OCc1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C22H14FNO4/c23-16-7-9-17(10-8-16)24-20(25)18-11-6-15(12-19(18)21(24)26)22(27)28-13-14-4-2-1-3-5-14/h1-12H,13H2
InChIKeyNWHCYNDDNJJWHF-UHFFFAOYSA-N
XLogP3.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359765
benzyl 2-[4-[3-[3-[3-(4-methylphenoxy)phenoxy]phenoxy]phenoxy]phenyl]-1,3-dioxoisoindole-5-carboxylate
CID 174332628
(3-chlorophenyl)methyl 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 18276790
benzyl 1,3-dioxo-2-(2-oxo-2-phenylmethoxyethyl)isoindole-5-carboxylate
CID 1310453
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
[2-(4-fluorophenyl)-2-oxoethyl] 1,3-dioxo-2-(2-phenylethyl)isoindole-5-carboxylate
CID 40988751
[2-(benzylamino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4801085
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 7359783) is benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is NWHCYNDDNJJWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO4/c23-16-7-9-17(10-8-16)24-20(25)18-11-6-15(12-19(18)21(24)26)22(27)28-13-14-4-2-1-3-5-14/h1-12H,13H2.
What are the key properties of benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 375.36 g/mol, XLogP of 3.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7359783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).