[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

C21H16FNO5 — CID 7738400

IUPAC[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16FNO5/c22-13-6-8-14(9-7-13)23-19(25)15-10-5-12(11-16(15)20(23)26)21(27)28-18-4-2-1-3-17(18)24/h5-11,18H,1-4H2/t18-/m1/s1
InChIKeyFQBPGSYDIOGXMN-GOSISDBHSA-N
MW381.36 g/mol
LogP3.29
Rot. Bonds3

About [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate

[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 7738400) has the molecular formula C21H16FNO5 and a molecular weight of 381.36 g/mol. Its IUPAC name is [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Name[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID7738400
Molecular FormulaC21H16FNO5
Molecular Weight381.36 g/mol
Exact Mass381.10
IUPAC Name[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESO=C(O[C@@H]1CCCCC1=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O
InChIInChI=1S/C21H16FNO5/c22-13-6-8-14(9-7-13)23-19(25)15-10-5-12(11-16(15)20(23)26)21(27)28-18-4-2-1-3-17(18)24/h5-11,18H,1-4H2/t18-/m1/s1
InChIKeyFQBPGSYDIOGXMN-GOSISDBHSA-N
XLogP3.29
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopentyl-2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxamide
CID 9213923
5-(4-fluorobenzoyl)-2-[4-[5-(4-fluorobenzoyl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 102076477
benzyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359783
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 23912067
2-(4-fluorophenyl)-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 146122876
(2-oxocyclohexyl) 3-amino-4-chlorobenzoate
CID 42915148
(3-cyanophenyl)methyl 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359765
(2-oxocycloheptyl) benzoate
CID 12723134
[(1R)-2-oxocyclohexyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8725942
[(1R)-2-oxocyclohexyl] 3-methoxybenzoate
CID 40842759
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 7359771
[(1S)-2-oxocyclohexyl] 4-oxo-3,5-dihydro-2H-1,5-benzothiazepine-7-carboxylate
CID 7848594

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate (CID 7738400) is [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is O=C(O[C@@H]1CCCCC1=O)c1ccc2c(c1)C(=O)N(c1ccc(F)cc1)C2=O.
What is the InChIKey of [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is FQBPGSYDIOGXMN-GOSISDBHSA-N. The full InChI is InChI=1S/C21H16FNO5/c22-13-6-8-14(9-7-13)23-19(25)15-10-5-12(11-16(15)20(23)26)21(27)28-18-4-2-1-3-17(18)24/h5-11,18H,1-4H2/t18-/m1/s1.
What are the key properties of [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate?
[(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 381.36 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-oxocyclohexyl] 2-(4-fluorophenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 7738400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).