5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

C39H28F2N2O6 — CID 71133260

IUPAC5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C(CF)(CF)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c3)c2)c1
InChIInChI=1S/C39H28F2N2O6/c1-23-6-3-8-27(16-23)48-29-10-5-11-30(20-29)49-28-9-4-7-26(19-28)43-37(46)32-15-13-25(18-34(32)38(43)47)39(21-40,22-41)24-12-14-31-33(17-24)36(45)42(2)35(31)44/h3-20H,21-22H2,1-2H3
InChIKeyPKCPLVHUQSTOSN-UHFFFAOYSA-N
MW658.66 g/mol
LogP7.83
Rot. Bonds9

About 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione

5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (PubChem CID 71133260) has the molecular formula C39H28F2N2O6 and a molecular weight of 658.66 g/mol. Its IUPAC name is 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
PubChem CID71133260
Molecular FormulaC39H28F2N2O6
Molecular Weight658.66 g/mol
Exact Mass658.19
IUPAC Name5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione
SMILESCc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C(CF)(CF)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c3)c2)c1
InChIInChI=1S/C39H28F2N2O6/c1-23-6-3-8-27(16-23)48-29-10-5-11-30(20-29)49-28-9-4-7-26(19-28)43-37(46)32-15-13-25(18-34(32)38(43)47)39(21-40,22-41)24-12-14-31-33(17-24)36(45)42(2)35(31)44/h3-20H,21-22H2,1-2H3
InChIKeyPKCPLVHUQSTOSN-UHFFFAOYSA-N
XLogP7.83
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.66
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione (CID 71133260) is 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is Cc1cccc(Oc2cccc(Oc3cccc(N4C(=O)c5ccc(C(CF)(CF)c6ccc7c(c6)C(=O)N(C)C7=O)cc5C4=O)c3)c2)c1.
What is the InChIKey of 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
The InChIKey is PKCPLVHUQSTOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28F2N2O6/c1-23-6-3-8-27(16-23)48-29-10-5-11-30(20-29)49-28-9-4-7-26(19-28)43-37(46)32-15-13-25(18-34(32)38(43)47)39(21-40,22-41)24-12-14-31-33(17-24)36(45)42(2)35(31)44/h3-20H,21-22H2,1-2H3.
What are the key properties of 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione?
5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione has a molecular weight of 658.66 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1,3-difluoro-2-[2-[3-[3-(3-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 71133260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).