2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

C23H19ClFNO3 — CID 3674156

IUPAC2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C2(C)C1c1ccccc1O
InChIInChI=1S/C23H19ClFNO3/c1-3-13-8-10-16-21(28)26(14-9-11-18(25)17(24)12-14)22(29)23(16,2)20(13)15-6-4-5-7-19(15)27/h3-9,11-12,16,20,27H,1,10H2,2H3
InChIKeyGLXLMNPAUPNHNA-UHFFFAOYSA-N
MW411.86 g/mol
LogP4.98
Rot. Bonds3

About 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione

2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (PubChem CID 3674156) has the molecular formula C23H19ClFNO3 and a molecular weight of 411.86 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
PubChem CID3674156
Molecular FormulaC23H19ClFNO3
Molecular Weight411.86 g/mol
Exact Mass411.10
IUPAC Name2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione
SMILESC=CC1=CCC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C2(C)C1c1ccccc1O
InChIInChI=1S/C23H19ClFNO3/c1-3-13-8-10-16-21(28)26(14-9-11-18(25)17(24)12-14)22(29)23(16,2)20(13)15-6-4-5-7-19(15)27/h3-9,11-12,16,20,27H,1,10H2,2H3
InChIKeyGLXLMNPAUPNHNA-UHFFFAOYSA-N
XLogP4.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.86
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione (CID 3674156) is 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is C=CC1=CCC2C(=O)N(c3ccc(F)c(Cl)c3)C(=O)C2(C)C1c1ccccc1O.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
The InChIKey is GLXLMNPAUPNHNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClFNO3/c1-3-13-8-10-16-21(28)26(14-9-11-18(25)17(24)12-14)22(29)23(16,2)20(13)15-6-4-5-7-19(15)27/h3-9,11-12,16,20,27H,1,10H2,2H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione?
2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione has a molecular weight of 411.86 g/mol, XLogP of 4.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-6-ethenyl-7-(2-hydroxyphenyl)-7a-methyl-4,7-dihydro-3aH-isoindole-1,3-dione is sourced from PubChem (CID 3674156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).