5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione

C43H34N4O10 — CID 159555283

IUPAC5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1.Cc1ccc(Oc2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1
InChIInChI=1S/C23H20N2O5.C20H14N2O5/c1-23(2,3)14-4-6-15(7-5-14)30-16-8-9-17-18(12-16)22(29)25(21(17)28)13-24-19(26)10-11-20(24)27;1-12-2-4-13(5-3-12)27-14-6-7-15-16(10-14)20(26)22(19(15)25)11-21-17(23)8-9-18(21)24/h4-12H,13H2,1-3H3;2-10H,11H2,1H3
InChIKeyMFXHCJYUGKRONI-UHFFFAOYSA-N
MW766.76 g/mol
LogP5.52
Rot. Bonds8

About 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione

5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione (PubChem CID 159555283) has the molecular formula C43H34N4O10 and a molecular weight of 766.76 g/mol. Its IUPAC name is 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione.

Molecular Properties

Compound Name5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione
PubChem CID159555283
Molecular FormulaC43H34N4O10
Molecular Weight766.76 g/mol
Exact Mass766.23
IUPAC Name5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc(Oc2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1.Cc1ccc(Oc2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1
InChIInChI=1S/C23H20N2O5.C20H14N2O5/c1-23(2,3)14-4-6-15(7-5-14)30-16-8-9-17-18(12-16)22(29)25(21(17)28)13-24-19(26)10-11-20(24)27;1-12-2-4-13(5-3-12)27-14-6-7-15-16(10-14)20(26)22(19(15)25)11-21-17(23)8-9-18(21)24/h4-12H,13H2,1-3H3;2-10H,11H2,1H3
InChIKeyMFXHCJYUGKRONI-UHFFFAOYSA-N
XLogP5.52
TPSA167.98 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.76
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione with MolForge

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Related Compounds

2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoinden-5-yl]oxyisoindole-1,3-dione
CID 170070122
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
CID 58078325
2,6-bis[(2,5-dioxopyrrol-1-yl)methyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;5-[4-[2-[4-[2-[1-(2,5-dioxopyrrol-1-yl)hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione;methane;molecular hydrogen
CID 163883451
2-methyl-5-[4-[2-[4-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]oxyphenyl]propan-2-yl]phenoxy]isoindole-1,3-dione
CID 59850696
2-[4-[5-[4-[2-(4-methoxyphenyl)butan-2-yl]phenoxy]-1,3-dioxoisoindol-2-yl]phenyl]-5-methylisoindole-1,3-dione
CID 170205146
5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]-2-benzofuran-1,3-dione
CID 20688254
5-[3-tert-butyl-4-[2-[4-[4-tert-butyl-2-(4-methylphenoxy)phenoxy]phenyl]-1,3-dioxoisoindol-5-yl]oxyphenoxy]-2-methylisoindole-1,3-dione
CID 20679358
2-(2-methoxyethyl)-5-[2-(2-methoxyethyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 2232828
5-methyl-2-[4-[3-[4-(2-methylbutan-2-yl)phenoxy]phenoxy]phenyl]isoindole-1,3-dione
CID 71248056
2-[(3-methyl-2,5-dioxocyclopent-3-en-1-yl)methyl]-5-[2-[(3-methyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
CID 167539537
2-methyl-5-[4-[1-(4-methylphenyl)-1-[4-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyphenyl]ethyl]phenoxy]isoindole-1,3-dione
CID 67149904
2-[4-(4-tert-butylphenoxy)phenyl]-5-[2-(3-methylpentan-3-yl)-1,3-dioxoisoindol-5-yl]isoindole-1,3-dione
CID 142178546

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione?
The IUPAC name of 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione (CID 159555283) is 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione.
What is the SMILES notation for 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione?
The canonical SMILES for 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione is CC(C)(C)c1ccc(Oc2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1.Cc1ccc(Oc2ccc3c(c2)C(=O)N(CN2C(=O)C=CC2=O)C3=O)cc1.
What is the InChIKey of 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione?
The InChIKey is MFXHCJYUGKRONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5.C20H14N2O5/c1-23(2,3)14-4-6-15(7-5-14)30-16-8-9-17-18(12-16)22(29)25(21(17)28)13-24-19(26)10-11-20(24)27;1-12-2-4-13(5-3-12)27-14-6-7-15-16(10-14)20(26)22(19(15)25)11-21-17(23)8-9-18(21)24/h4-12H,13H2,1-3H3;2-10H,11H2,1H3.
What are the key properties of 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione?
5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione has a molecular weight of 766.76 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenoxy)-2-[(2,5-dioxopyrrol-1-yl)methyl]isoindole-1,3-dione;2-[(2,5-dioxopyrrol-1-yl)methyl]-5-(4-methylphenoxy)isoindole-1,3-dione is sourced from PubChem (CID 159555283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).