5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C27H16F6N2O4 — CID 20663742

IUPAC5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C27H16F6N2O4/c1-13-4-3-5-16(10-13)35-23(38)18-9-7-15(12-20(18)24(35)39)25(26(28,29)30,27(31,32)33)14-6-8-17-19(11-14)22(37)34(2)21(17)36/h3-12H,1-2H3
InChIKeyRLYJWRQKEDOYCR-UHFFFAOYSA-N
MW546.42 g/mol
LogP5.43
Rot. Bonds3

About 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 20663742) has the molecular formula C27H16F6N2O4 and a molecular weight of 546.42 g/mol. Its IUPAC name is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID20663742
Molecular FormulaC27H16F6N2O4
Molecular Weight546.42 g/mol
Exact Mass546.10
IUPAC Name5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1
InChIInChI=1S/C27H16F6N2O4/c1-13-4-3-5-16(10-13)35-23(38)18-9-7-15(12-20(18)24(35)39)25(26(28,29)30,27(31,32)33)14-6-8-17-19(11-14)22(37)34(2)21(17)36/h3-12H,1-2H3
InChIKeyRLYJWRQKEDOYCR-UHFFFAOYSA-N
XLogP5.43
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.42
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 20663742) is 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1cccc(N2C(=O)c3ccc(C(c4ccc5c(c4)C(=O)N(C)C5=O)(C(F)(F)F)C(F)(F)F)cc3C2=O)c1.
What is the InChIKey of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is RLYJWRQKEDOYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16F6N2O4/c1-13-4-3-5-16(10-13)35-23(38)18-9-7-15(12-20(18)24(35)39)25(26(28,29)30,27(31,32)33)14-6-8-17-19(11-14)22(37)34(2)21(17)36/h3-12H,1-2H3.
What are the key properties of 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 546.42 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,1,1,3,3,3-hexafluoro-2-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 20663742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).