2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

C23H20FNO4 — CID 2918055

IUPAC2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccc(OCC(=O)c4ccc(F)cc4)cc3)C(=O)C2C1
InChIInChI=1S/C23H20FNO4/c1-14-2-11-19-20(12-14)23(28)25(22(19)27)17-7-9-18(10-8-17)29-13-21(26)15-3-5-16(24)6-4-15/h2-10,19-20H,11-13H2,1H3
InChIKeyJIESSIRDFJFRDS-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.93
Rot. Bonds5

About 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione

2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (PubChem CID 2918055) has the molecular formula C23H20FNO4 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
PubChem CID2918055
Molecular FormulaC23H20FNO4
Molecular Weight393.41 g/mol
Exact Mass393.14
IUPAC Name2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
SMILESCC1=CCC2C(=O)N(c3ccc(OCC(=O)c4ccc(F)cc4)cc3)C(=O)C2C1
InChIInChI=1S/C23H20FNO4/c1-14-2-11-19-20(12-14)23(28)25(22(19)27)17-7-9-18(10-8-17)29-13-21(26)15-3-5-16(24)6-4-15/h2-10,19-20H,11-13H2,1H3
InChIKeyJIESSIRDFJFRDS-UHFFFAOYSA-N
XLogP3.93
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione (CID 2918055) is 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is CC1=CCC2C(=O)N(c3ccc(OCC(=O)c4ccc(F)cc4)cc3)C(=O)C2C1.
What is the InChIKey of 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
The InChIKey is JIESSIRDFJFRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO4/c1-14-2-11-19-20(12-14)23(28)25(22(19)27)17-7-9-18(10-8-17)29-13-21(26)15-3-5-16(24)6-4-15/h2-10,19-20H,11-13H2,1H3.
What are the key properties of 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione?
2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione has a molecular weight of 393.41 g/mol, XLogP of 3.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-fluorophenyl)-2-oxoethoxy]phenyl]-5-methyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 2918055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).