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

C33H26N2O5 — CID 20676467

IUPAC2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(C)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C33H26N2O5/c1-19-5-11-23(12-6-19)40-24-13-9-22(10-14-24)35-31(38)26-16-8-21(18-28(26)32(35)39)33(2,3)20-7-15-25-27(17-20)30(37)34(4)29(25)36/h5-18H,1-4H3
InChIKeyYNIJNXDTLMOQSR-UHFFFAOYSA-N
MW530.58 g/mol
LogP6.14
Rot. Bonds5

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

2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (PubChem CID 20676467) has the molecular formula C33H26N2O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
PubChem CID20676467
Molecular FormulaC33H26N2O5
Molecular Weight530.58 g/mol
Exact Mass530.18
IUPAC Name2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione
SMILESCc1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(C)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1
InChIInChI=1S/C33H26N2O5/c1-19-5-11-23(12-6-19)40-24-13-9-22(10-14-24)35-31(38)26-16-8-21(18-28(26)32(35)39)33(2,3)20-7-15-25-27(17-20)30(37)34(4)29(25)36/h5-18H,1-4H3
InChIKeyYNIJNXDTLMOQSR-UHFFFAOYSA-N
XLogP6.14
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione (CID 20676467) is 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is Cc1ccc(Oc2ccc(N3C(=O)c4ccc(C(C)(C)c5ccc6c(c5)C(=O)N(C)C6=O)cc4C3=O)cc2)cc1.
What is the InChIKey of 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
The InChIKey is YNIJNXDTLMOQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O5/c1-19-5-11-23(12-6-19)40-24-13-9-22(10-14-24)35-31(38)26-16-8-21(18-28(26)32(35)39)33(2,3)20-7-15-25-27(17-20)30(37)34(4)29(25)36/h5-18H,1-4H3.
What are the key properties of 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione?
2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione has a molecular weight of 530.58 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-[2-[4-(4-methylphenoxy)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 20676467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).