5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione

C47H44N2O6 — CID 142016466

IUPAC5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1cccc(N2C(=O)c3ccc(Oc4ccc([C@@]5(C)CC(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C(C)(C)C)C8=O)cc65)cc4)cc3C2=O)c1
InChIInChI=1S/C47H44N2O6/c1-27(2)28-10-9-11-30(22-28)48-41(50)35-19-16-32(23-37(35)42(48)51)54-31-14-12-29(13-15-31)47(8)26-46(6,7)39-21-18-34(25-40(39)47)55-33-17-20-36-38(24-33)44(53)49(43(36)52)45(3,4)5/h9-25,27H,26H2,1-8H3/t47-/m1/s1
InChIKeyQXHYCSKYCMVOTD-QZNUWAOFSA-N
MW732.88 g/mol
LogP10.58
Rot. Bonds7

About 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione

5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione (PubChem CID 142016466) has the molecular formula C47H44N2O6 and a molecular weight of 732.88 g/mol. Its IUPAC name is 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione
PubChem CID142016466
Molecular FormulaC47H44N2O6
Molecular Weight732.88 g/mol
Exact Mass732.32
IUPAC Name5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione
SMILESCC(C)c1cccc(N2C(=O)c3ccc(Oc4ccc([C@@]5(C)CC(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C(C)(C)C)C8=O)cc65)cc4)cc3C2=O)c1
InChIInChI=1S/C47H44N2O6/c1-27(2)28-10-9-11-30(22-28)48-41(50)35-19-16-32(23-37(35)42(48)51)54-31-14-12-29(13-15-31)47(8)26-46(6,7)39-21-18-34(25-40(39)47)55-33-17-20-36-38(24-33)44(53)49(43(36)52)45(3,4)5/h9-25,27H,26H2,1-8H3/t47-/m1/s1
InChIKeyQXHYCSKYCMVOTD-QZNUWAOFSA-N
XLogP10.58
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione?
The IUPAC name of 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione (CID 142016466) is 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione?
The canonical SMILES for 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione is CC(C)c1cccc(N2C(=O)c3ccc(Oc4ccc([C@@]5(C)CC(C)(C)c6ccc(Oc7ccc8c(c7)C(=O)N(C(C)(C)C)C8=O)cc65)cc4)cc3C2=O)c1.
What is the InChIKey of 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione?
The InChIKey is QXHYCSKYCMVOTD-QZNUWAOFSA-N. The full InChI is InChI=1S/C47H44N2O6/c1-27(2)28-10-9-11-30(22-28)48-41(50)35-19-16-32(23-37(35)42(48)51)54-31-14-12-29(13-15-31)47(8)26-46(6,7)39-21-18-34(25-40(39)47)55-33-17-20-36-38(24-33)44(53)49(43(36)52)45(3,4)5/h9-25,27H,26H2,1-8H3/t47-/m1/s1.
What are the key properties of 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione?
5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione has a molecular weight of 732.88 g/mol, XLogP of 10.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(1R)-6-(2-tert-butyl-1,3-dioxoisoindol-5-yl)oxy-1,3,3-trimethyl-2H-inden-1-yl]phenoxy]-2-(3-propan-2-ylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 142016466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).