5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

C31H22N2O6 — CID 15217129

IUPAC5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C31H22N2O6/c1-31(2,17-3-7-19(8-4-17)38-21-11-13-23-25(15-21)29(36)32-27(23)34)18-5-9-20(10-6-18)39-22-12-14-24-26(16-22)30(37)33-28(24)35/h3-16H,1-2H3,(H,32,34,36)(H,33,35,37)
InChIKeySJDXMURNFNZJFA-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.36
Rot. Bonds6

About 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione

5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 15217129) has the molecular formula C31H22N2O6 and a molecular weight of 518.53 g/mol. Its IUPAC name is 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID15217129
Molecular FormulaC31H22N2O6
Molecular Weight518.53 g/mol
Exact Mass518.15
IUPAC Name5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCC(C)(c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C31H22N2O6/c1-31(2,17-3-7-19(8-4-17)38-21-11-13-23-25(15-21)29(36)32-27(23)34)18-5-9-20(10-6-18)39-22-12-14-24-26(16-22)30(37)33-28(24)35/h3-16H,1-2H3,(H,32,34,36)(H,33,35,37)
InChIKeySJDXMURNFNZJFA-UHFFFAOYSA-N
XLogP5.36
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.36
H-Bond Donors ≤ 52
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-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione (CID 15217129) is 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is CC(C)(c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1)c1ccc(Oc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is SJDXMURNFNZJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O6/c1-31(2,17-3-7-19(8-4-17)38-21-11-13-23-25(15-21)29(36)32-27(23)34)18-5-9-20(10-6-18)39-22-12-14-24-26(16-22)30(37)33-28(24)35/h3-16H,1-2H3,(H,32,34,36)(H,33,35,37).
What are the key properties of 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione?
5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 518.53 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 15217129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).