4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione

C32H23FN2O5 — CID 171053528

IUPAC4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc(CCF)c4C3=O)cc2)cc1
InChIInChI=1S/C32H23FN2O5/c1-18-3-8-23(9-4-18)40-24-10-6-22(7-11-24)35-31(38)27-17-21(15-20(13-14-33)28(27)32(35)39)19-5-12-25-26(16-19)30(37)34(2)29(25)36/h3-12,15-17H,13-14H2,1-2H3
InChIKeyZWTYWGBYKZRHFG-UHFFFAOYSA-N
MW534.54 g/mol
LogP5.99
Rot. Bonds6

About 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione

4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (PubChem CID 171053528) has the molecular formula C32H23FN2O5 and a molecular weight of 534.54 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
PubChem CID171053528
Molecular FormulaC32H23FN2O5
Molecular Weight534.54 g/mol
Exact Mass534.16
IUPAC Name4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc(CCF)c4C3=O)cc2)cc1
InChIInChI=1S/C32H23FN2O5/c1-18-3-8-23(9-4-18)40-24-10-6-22(7-11-24)35-31(38)27-17-21(15-20(13-14-33)28(27)32(35)39)19-5-12-25-26(16-19)30(37)34(2)29(25)36/h3-12,15-17H,13-14H2,1-2H3
InChIKeyZWTYWGBYKZRHFG-UHFFFAOYSA-N
XLogP5.99
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.54
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (CID 171053528) is 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc(CCF)c4C3=O)cc2)cc1.
What is the InChIKey of 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The InChIKey is ZWTYWGBYKZRHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN2O5/c1-18-3-8-23(9-4-18)40-24-10-6-22(7-11-24)35-31(38)27-17-21(15-20(13-14-33)28(27)32(35)39)19-5-12-25-26(16-19)30(37)34(2)29(25)36/h3-12,15-17H,13-14H2,1-2H3.
What are the key properties of 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione has a molecular weight of 534.54 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171053528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).