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

C32H22F2N2O5 — CID 171053533

IUPAC4-(2,2-difluoroethyl)-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(CC(F)F)c4C3=O)cc2)cc1
InChIInChI=1S/C32H22F2N2O5/c1-17-3-8-22(9-4-17)41-23-10-6-21(7-11-23)36-31(39)26-15-19(13-20(16-27(33)34)28(26)32(36)40)18-5-12-24-25(14-18)30(38)35(2)29(24)37/h3-15,27H,16H2,1-2H3
InChIKeyURJXEXKJWHSXNT-UHFFFAOYSA-N
MW552.53 g/mol
LogP6.29
Rot. Bonds6

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

4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (PubChem CID 171053533) has the molecular formula C32H22F2N2O5 and a molecular weight of 552.53 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione
PubChem CID171053533
Molecular FormulaC32H22F2N2O5
Molecular Weight552.53 g/mol
Exact Mass552.15
IUPAC Name4-(2,2-difluoroethyl)-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(CC(F)F)c4C3=O)cc2)cc1
InChIInChI=1S/C32H22F2N2O5/c1-17-3-8-22(9-4-17)41-23-10-6-21(7-11-23)36-31(39)26-15-19(13-20(16-27(33)34)28(26)32(36)40)18-5-12-24-25(14-18)30(38)35(2)29(24)37/h3-15,27H,16H2,1-2H3
InChIKeyURJXEXKJWHSXNT-UHFFFAOYSA-N
XLogP6.29
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.53
LogP ≤ 56.29
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-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The IUPAC name of 4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione (CID 171053533) is 4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4-(2,2-difluoroethyl)-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(CC(F)F)c4C3=O)cc2)cc1.
What is the InChIKey of 4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
The InChIKey is URJXEXKJWHSXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22F2N2O5/c1-17-3-8-22(9-4-17)41-23-10-6-21(7-11-23)36-31(39)26-15-19(13-20(16-27(33)34)28(26)32(36)40)18-5-12-24-25(14-18)30(38)35(2)29(24)37/h3-15,27H,16H2,1-2H3.
What are the key properties of 4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione?
4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione has a molecular weight of 552.53 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-6-(2-methyl-1,3-dioxoisoindol-5-yl)-2-[4-(4-methylphenoxy)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 171053533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).