2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione

C48H32N2O8S — CID 59629978

IUPAC2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc(-c7ccc(-c8ccc9c(c8)C(=O)N(C)C9=O)cc7)cc6C5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H32N2O8S/c1-29-3-13-35(14-4-29)57-37-17-21-39(22-18-37)59(55,56)40-23-19-38(20-24-40)58-36-15-11-34(12-16-36)50-47(53)42-26-10-33(28-44(42)48(50)54)31-7-5-30(6-8-31)32-9-25-41-43(27-32)46(52)49(2)45(41)51/h3-28H,1-2H3
InChIKeyPQXFKEDJKHKKNW-UHFFFAOYSA-N
MW796.86 g/mol
LogP9.77
Rot. Bonds9

About 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione

2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione (PubChem CID 59629978) has the molecular formula C48H32N2O8S and a molecular weight of 796.86 g/mol. Its IUPAC name is 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione
PubChem CID59629978
Molecular FormulaC48H32N2O8S
Molecular Weight796.86 g/mol
Exact Mass796.19
IUPAC Name2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc(-c7ccc(-c8ccc9c(c8)C(=O)N(C)C9=O)cc7)cc6C5=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C48H32N2O8S/c1-29-3-13-35(14-4-29)57-37-17-21-39(22-18-37)59(55,56)40-23-19-38(20-24-40)58-36-15-11-34(12-16-36)50-47(53)42-26-10-33(28-44(42)48(50)54)31-7-5-30(6-8-31)32-9-25-41-43(27-32)46(52)49(2)45(41)51/h3-28H,1-2H3
InChIKeyPQXFKEDJKHKKNW-UHFFFAOYSA-N
XLogP9.77
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.86
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione (CID 59629978) is 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(S(=O)(=O)c3ccc(Oc4ccc(N5C(=O)c6ccc(-c7ccc(-c8ccc9c(c8)C(=O)N(C)C9=O)cc7)cc6C5=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione?
The InChIKey is PQXFKEDJKHKKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N2O8S/c1-29-3-13-35(14-4-29)57-37-17-21-39(22-18-37)59(55,56)40-23-19-38(20-24-40)58-36-15-11-34(12-16-36)50-47(53)42-26-10-33(28-44(42)48(50)54)31-7-5-30(6-8-31)32-9-25-41-43(27-32)46(52)49(2)45(41)51/h3-28H,1-2H3.
What are the key properties of 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione?
2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione has a molecular weight of 796.86 g/mol, XLogP of 9.77, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[4-[2-[4-[4-[4-(4-methylphenoxy)phenyl]sulfonylphenoxy]phenyl]-1,3-dioxoisoindol-5-yl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 59629978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).