[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

C23H18FNO5 — CID 1213834

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m1/s1
InChIKeyBXXDWNDAWGFSBM-RTBURBONSA-N
MW407.40 g/mol
LogP3.32
Rot. Bonds5

About [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate

[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (PubChem CID 1213834) has the molecular formula C23H18FNO5 and a molecular weight of 407.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
PubChem CID1213834
Molecular FormulaC23H18FNO5
Molecular Weight407.40 g/mol
Exact Mass407.12
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
SMILESO=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C23H18FNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m1/s1
InChIKeyBXXDWNDAWGFSBM-RTBURBONSA-N
XLogP3.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aS,5R,7aR)-5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 98278655
ethyl 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 748937
(3,3-dimethyl-2-oxobutyl) 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1214266
diphenacyl 5-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzene-1,3-dicarboxylate
CID 1216817
[2-(3-nitrophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1142560
[2-(4-fluorophenyl)-2-oxoethyl] 2-[4-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]phenyl]-8-chloroquinoline-4-carboxylate
CID 98106579
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1337024
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 4558285
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7824549
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 7014559
[2-(4-bromophenyl)-2-oxoethyl] 4-[(3aR,5S,6R,7aS)-5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]benzoate
CID 11946541
[2-(4-bromophenyl)-2-oxoethyl] 5-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-2-hydroxybenzoate
CID 4210646

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate (CID 1213834) is [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is O=C(COC(=O)c1ccc(N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
The InChIKey is BXXDWNDAWGFSBM-RTBURBONSA-N. The full InChI is InChI=1S/C23H18FNO5/c24-16-9-5-14(6-10-16)20(26)13-30-23(29)15-7-11-17(12-8-15)25-21(27)18-3-1-2-4-19(18)22(25)28/h1-2,5-12,18-19H,3-4,13H2/t18-,19-/m1/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate?
[2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate has a molecular weight of 407.40 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate is sourced from PubChem (CID 1213834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).