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

C31H27NO3 — CID 58078325

IUPAC2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(C)cc5)cc4)cc3C2=O)cc1
InChIInChI=1S/C31H27NO3/c1-20-5-9-22(10-6-20)31(3,4)23-11-15-25(16-12-23)35-26-17-18-27-28(19-26)30(34)32(29(27)33)24-13-7-21(2)8-14-24/h5-19H,1-4H3
InChIKeyZAFJJYPDOJIQLR-UHFFFAOYSA-N
MW461.56 g/mol
LogP7.22
Rot. Bonds5

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

2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione (PubChem CID 58078325) has the molecular formula C31H27NO3 and a molecular weight of 461.56 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
PubChem CID58078325
Molecular FormulaC31H27NO3
Molecular Weight461.56 g/mol
Exact Mass461.20
IUPAC Name2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione
SMILESCc1ccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(C)cc5)cc4)cc3C2=O)cc1
InChIInChI=1S/C31H27NO3/c1-20-5-9-22(10-6-20)31(3,4)23-11-15-25(16-12-23)35-26-17-18-27-28(19-26)30(34)32(29(27)33)24-13-7-21(2)8-14-24/h5-19H,1-4H3
InChIKeyZAFJJYPDOJIQLR-UHFFFAOYSA-N
XLogP7.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.56
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,5'-((1-Methylethylidene)bis(4,1-phenyleneoxy))bis(2-methyl-1H-isoindole-1,3(2H)-dione)
CID 108586
2-[4-(Dimethylamino)phenyl]-5-(2-fluoroethoxy)isoindole-1,3-dione
CID 25266310
2-(4-Aminophenyl)-5-(3-fluoropropoxy)isoindole-1,3-dione
CID 25266311
2-[4-(Dimethylamino)phenyl]-5-methoxyisoindole-1,3-dione
CID 25270868
2-(4-Aminophenyl)-5-(2-fluoroethoxy)isoindole-1,3-dione
CID 25271539
2-[4-(Dimethylamino)phenyl]-5-(3-fluoropropoxy)isoindole-1,3-dione
CID 44588865
N-{4-[2-(4-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 44537911
N-[3-(1,3-dioxoisoindol-5-yl)oxyphenyl]acetamide
CID 893435
N-[4-(1,3-dioxoisoindol-5-yl)oxyphenyl]-3-methylbutanamide
CID 977863
N-{4-[2-(3-Methoxyphenyl)ethyl]phenyl}phthalimide
CID 45481844
2-(4-Hydroxyphenyl)-5-(2-methoxyphenoxy)isoindole-1,3-dione
CID 661368
N-{4-[(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)oxy]phenyl}propanamide
CID 893889

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?
The IUPAC name of 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione (CID 58078325) is 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?
The canonical SMILES for 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione is Cc1ccc(N2C(=O)c3ccc(Oc4ccc(C(C)(C)c5ccc(C)cc5)cc4)cc3C2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?
The InChIKey is ZAFJJYPDOJIQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27NO3/c1-20-5-9-22(10-6-20)31(3,4)23-11-15-25(16-12-23)35-26-17-18-27-28(19-26)30(34)32(29(27)33)24-13-7-21(2)8-14-24/h5-19H,1-4H3.
What are the key properties of 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione?
2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione has a molecular weight of 461.56 g/mol, XLogP of 7.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[4-[2-(4-methylphenyl)propan-2-yl]phenoxy]isoindole-1,3-dione is sourced from PubChem (CID 58078325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).