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

C33H23F3N2O5 — CID 171053531

IUPAC6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc(CCC(F)(F)F)c4C3=O)cc2)cc1
InChIInChI=1S/C33H23F3N2O5/c1-18-3-8-23(9-4-18)43-24-10-6-22(7-11-24)38-31(41)27-17-21(15-20(28(27)32(38)42)13-14-33(34,35)36)19-5-12-25-26(16-19)30(40)37(2)29(25)39/h3-12,15-17H,13-14H2,1-2H3
InChIKeyZAXRFJFQDDQDRW-UHFFFAOYSA-N
MW584.55 g/mol
LogP6.98
Rot. Bonds6

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

6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione (PubChem CID 171053531) has the molecular formula C33H23F3N2O5 and a molecular weight of 584.55 g/mol. Its IUPAC name is 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione.

Molecular Properties

Compound Name6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione
PubChem CID171053531
Molecular FormulaC33H23F3N2O5
Molecular Weight584.55 g/mol
Exact Mass584.16
IUPAC Name6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc(CCC(F)(F)F)c4C3=O)cc2)cc1
InChIInChI=1S/C33H23F3N2O5/c1-18-3-8-23(9-4-18)43-24-10-6-22(7-11-24)38-31(41)27-17-21(15-20(28(27)32(38)42)13-14-33(34,35)36)19-5-12-25-26(16-19)30(40)37(2)29(25)39/h3-12,15-17H,13-14H2,1-2H3
InChIKeyZAXRFJFQDDQDRW-UHFFFAOYSA-N
XLogP6.98
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.55
LogP ≤ 56.98
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 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione?
The IUPAC name of 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione (CID 171053531) is 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione.
What is the SMILES notation for 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione?
The canonical SMILES for 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4cc(-c5ccc6c(c5)C(=O)N(C)C6=O)cc(CCC(F)(F)F)c4C3=O)cc2)cc1.
What is the InChIKey of 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione?
The InChIKey is ZAXRFJFQDDQDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F3N2O5/c1-18-3-8-23(9-4-18)43-24-10-6-22(7-11-24)38-31(41)27-17-21(15-20(28(27)32(38)42)13-14-33(34,35)36)19-5-12-25-26(16-19)30(40)37(2)29(25)39/h3-12,15-17H,13-14H2,1-2H3.
What are the key properties of 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione?
6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione has a molecular weight of 584.55 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]-4-(3,3,3-trifluoropropyl)isoindole-1,3-dione is sourced from PubChem (CID 171053531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).