[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate

C21H18FNO4 — CID 4171474

IUPAC[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1F
InChIInChI=1S/C21H18FNO4/c22-16-10-4-3-9-15(16)21(26)27-18-12-6-5-11-17(18)23-19(24)13-7-1-2-8-14(13)20(23)25/h3-6,9-14H,1-2,7-8H2
InChIKeySNPYIURFVSWEGR-UHFFFAOYSA-N
MW367.38 g/mol
LogP3.72
Rot. Bonds3

About [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate

[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate (PubChem CID 4171474) has the molecular formula C21H18FNO4 and a molecular weight of 367.38 g/mol. Its IUPAC name is [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate
PubChem CID4171474
Molecular FormulaC21H18FNO4
Molecular Weight367.38 g/mol
Exact Mass367.12
IUPAC Name[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate
SMILESO=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1F
InChIInChI=1S/C21H18FNO4/c22-16-10-4-3-9-15(16)21(26)27-18-12-6-5-11-17(18)23-19(24)13-7-1-2-8-14(13)20(23)25/h3-6,9-14H,1-2,7-8H2
InChIKeySNPYIURFVSWEGR-UHFFFAOYSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
The IUPAC name of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate (CID 4171474) is [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate.
What is the SMILES notation for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
The canonical SMILES for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate is O=C(Oc1ccccc1N1C(=O)C2CCCCC2C1=O)c1ccccc1F.
What is the InChIKey of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
The InChIKey is SNPYIURFVSWEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FNO4/c22-16-10-4-3-9-15(16)21(26)27-18-12-6-5-11-17(18)23-19(24)13-7-1-2-8-14(13)20(23)25/h3-6,9-14H,1-2,7-8H2.
What are the key properties of [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate?
[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate has a molecular weight of 367.38 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl] 2-fluorobenzoate is sourced from PubChem (CID 4171474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).