[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate

C22H18FNO4 — CID 2924983

IUPAC[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate
SMILESCC1=CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1
InChIInChI=1S/C22H18FNO4/c1-13-10-11-14-16(12-13)21(26)24(20(14)25)18-8-4-5-9-19(18)28-22(27)15-6-2-3-7-17(15)23/h2-10,14,16H,11-12H2,1H3
InChIKeyUNSHLZLQOYJRHZ-UHFFFAOYSA-N
MW379.39 g/mol
LogP3.89
Rot. Bonds3

About [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate

[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate (PubChem CID 2924983) has the molecular formula C22H18FNO4 and a molecular weight of 379.39 g/mol. Its IUPAC name is [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate
PubChem CID2924983
Molecular FormulaC22H18FNO4
Molecular Weight379.39 g/mol
Exact Mass379.12
IUPAC Name[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate
SMILESCC1=CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1
InChIInChI=1S/C22H18FNO4/c1-13-10-11-14-16(12-13)21(26)24(20(14)25)18-8-4-5-9-19(18)28-22(27)15-6-2-3-7-17(15)23/h2-10,14,16H,11-12H2,1H3
InChIKeyUNSHLZLQOYJRHZ-UHFFFAOYSA-N
XLogP3.89
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.39
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxooctahydro-2H-isoindol-2-yl)phenyl 2-fluorobenzoate
CID 4171474
(2-Benzamidophenyl) benzoate
CID 226518
3-Benzoyl-3H-benzooxazol-2-one
CID 689063
(111C)methyl 2-[(N-acetyl-2-phenoxyanilino)methyl]benzoate
CID 11624963
4-(2,5-Dioxo-1-pyrrolidinyl)-3-methylphenyl 4-methylbenzoate
CID 972479
4-(2,5-Dioxopyrrolidin-1-yl)-3-methylphenyl 3-methoxybenzoate
CID 972962
2-Morpholinophenyl benzoate
CID 2813067
2-[2-(2-oxo-2-phenylethoxy)phenyl]-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione
CID 3705698
2-[2-(Acetyloxy)phenyl]-1,3-dioxo-5-isoindolinecarboxylic acid
CID 540689
2-(2,5-Dioxoazolidinyl)phenyl 2-phenylacetate
CID 770964
4-(2,5-Dioxopyrrolidin-1-yl)phenyl 2-methoxybenzoate
CID 770963
2-fluoro-N-(2-phenoxyphenyl)benzamide
CID 804641

Frequently Asked Questions

What is the IUPAC name of [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
The IUPAC name of [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate (CID 2924983) is [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate is CC1=CCC2C(=O)N(c3ccccc3OC(=O)c3ccccc3F)C(=O)C2C1.
What is the InChIKey of [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
The InChIKey is UNSHLZLQOYJRHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18FNO4/c1-13-10-11-14-16(12-13)21(26)24(20(14)25)18-8-4-5-9-19(18)28-22(27)15-6-2-3-7-17(15)23/h2-10,14,16H,11-12H2,1H3.
What are the key properties of [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
[2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate has a molecular weight of 379.39 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl] 2-fluorobenzoate is sourced from PubChem (CID 2924983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).