2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

C14H11ClFNO3 — CID 69423228

IUPAC2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1cc(O)c(Cl)cc1F
InChIInChI=1S/C14H11ClFNO3/c15-9-5-10(16)11(6-12(9)18)17-13(19)7-3-1-2-4-8(7)14(17)20/h1,3,5-8,18H,2,4H2
InChIKeyFLABUVUMOGKLOS-UHFFFAOYSA-N
MW295.70 g/mol
LogP2.64
Rot. Bonds1

About 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione

2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (PubChem CID 69423228) has the molecular formula C14H11ClFNO3 and a molecular weight of 295.70 g/mol. Its IUPAC name is 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
PubChem CID69423228
Molecular FormulaC14H11ClFNO3
Molecular Weight295.70 g/mol
Exact Mass295.04
IUPAC Name2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione
SMILESO=C1C2C=CCCC2C(=O)N1c1cc(O)c(Cl)cc1F
InChIInChI=1S/C14H11ClFNO3/c15-9-5-10(16)11(6-12(9)18)17-13(19)7-3-1-2-4-8(7)14(17)20/h1,3,5-8,18H,2,4H2
InChIKeyFLABUVUMOGKLOS-UHFFFAOYSA-N
XLogP2.64
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.70
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione (CID 69423228) is 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is O=C1C2C=CCCC2C(=O)N1c1cc(O)c(Cl)cc1F.
What is the InChIKey of 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is FLABUVUMOGKLOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFNO3/c15-9-5-10(16)11(6-12(9)18)17-13(19)7-3-1-2-4-8(7)14(17)20/h1,3,5-8,18H,2,4H2.
What are the key properties of 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione?
2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 295.70 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluoro-5-hydroxyphenyl)-3a,4,5,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 69423228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).