5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione

C32H29NO4 — CID 71248056

IUPAC5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
SMILESCCC(C)(C)c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(C)cc5C4=O)cc3)c2)cc1
InChIInChI=1S/C32H29NO4/c1-5-32(3,4)22-10-14-24(15-11-22)36-26-7-6-8-27(20-26)37-25-16-12-23(13-17-25)33-30(34)28-18-9-21(2)19-29(28)31(33)35/h6-20H,5H2,1-4H3
InChIKeyCCEIAFQSZNYEIF-UHFFFAOYSA-N
MW491.59 g/mol
LogP8.07
Rot. Bonds7

About 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione

5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione (PubChem CID 71248056) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
PubChem CID71248056
Molecular FormulaC32H29NO4
Molecular Weight491.59 g/mol
Exact Mass491.21
IUPAC Name5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
SMILESCCC(C)(C)c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(C)cc5C4=O)cc3)c2)cc1
InChIInChI=1S/C32H29NO4/c1-5-32(3,4)22-10-14-24(15-11-22)36-26-7-6-8-27(20-26)37-25-16-12-23(13-17-25)33-30(34)28-18-9-21(2)19-29(28)31(33)35/h6-20H,5H2,1-4H3
InChIKeyCCEIAFQSZNYEIF-UHFFFAOYSA-N
XLogP8.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 58.07
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-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione (CID 71248056) is 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione is CCC(C)(C)c1ccc(Oc2cccc(Oc3ccc(N4C(=O)c5ccc(C)cc5C4=O)cc3)c2)cc1.
What is the InChIKey of 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione?
The InChIKey is CCEIAFQSZNYEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29NO4/c1-5-32(3,4)22-10-14-24(15-11-22)36-26-7-6-8-27(20-26)37-25-16-12-23(13-17-25)33-30(34)28-18-9-21(2)19-29(28)31(33)35/h6-20H,5H2,1-4H3.
What are the key properties of 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione?
5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione has a molecular weight of 491.59 g/mol, XLogP of 8.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 71248056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).