5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

C41H34N2O6 — CID 58186586

IUPAC5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
SMILESCc1cccc(C)c1CN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C41H34N2O6/c1-24-7-6-8-25(2)36(24)23-43-39(46)33-20-18-31(22-35(33)40(43)47)49-29-15-11-27(12-16-29)41(3,4)26-9-13-28(14-10-26)48-30-17-19-32-34(21-30)38(45)42(5)37(32)44/h6-22H,23H2,1-5H3
InChIKeyOPGJWPGRJNKDRT-UHFFFAOYSA-N
MW650.73 g/mol
LogP8.24
Rot. Bonds8

About 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione

5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (PubChem CID 58186586) has the molecular formula C41H34N2O6 and a molecular weight of 650.73 g/mol. Its IUPAC name is 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.

Molecular Properties

Compound Name5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
PubChem CID58186586
Molecular FormulaC41H34N2O6
Molecular Weight650.73 g/mol
Exact Mass650.24
IUPAC Name5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione
SMILESCc1cccc(C)c1CN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O
InChIInChI=1S/C41H34N2O6/c1-24-7-6-8-25(2)36(24)23-43-39(46)33-20-18-31(22-35(33)40(43)47)49-29-15-11-27(12-16-29)41(3,4)26-9-13-28(14-10-26)48-30-17-19-32-34(21-30)38(45)42(5)37(32)44/h6-22H,23H2,1-5H3
InChIKeyOPGJWPGRJNKDRT-UHFFFAOYSA-N
XLogP8.24
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.73
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The IUPAC name of 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione (CID 58186586) is 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione.
What is the SMILES notation for 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The canonical SMILES for 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is Cc1cccc(C)c1CN1C(=O)c2ccc(Oc3ccc(C(C)(C)c4ccc(Oc5ccc6c(c5)C(=O)N(C)C6=O)cc4)cc3)cc2C1=O.
What is the InChIKey of 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
The InChIKey is OPGJWPGRJNKDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H34N2O6/c1-24-7-6-8-25(2)36(24)23-43-39(46)33-20-18-31(22-35(33)40(43)47)49-29-15-11-27(12-16-29)41(3,4)26-9-13-28(14-10-26)48-30-17-19-32-34(21-30)38(45)42(5)37(32)44/h6-22H,23H2,1-5H3.
What are the key properties of 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione?
5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione has a molecular weight of 650.73 g/mol, XLogP of 8.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-[2-[(2,6-dimethylphenyl)methyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-methylisoindole-1,3-dione is sourced from PubChem (CID 58186586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).