2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

C30H22N2O5 — CID 143602429

IUPAC2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESCC1=CCCC(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc(C)c4)C5=O)cc3C2=O)=C1
InChIInChI=1S/C30H22N2O5/c1-17-5-3-7-19(13-17)31-27(33)23-11-9-21(15-25(23)29(31)35)37-22-10-12-24-26(16-22)30(36)32(28(24)34)20-8-4-6-18(2)14-20/h3,5-7,9-16H,4,8H2,1-2H3
InChIKeyFSRDSYGKESRZAA-UHFFFAOYSA-N
MW490.52 g/mol
LogP5.81
Rot. Bonds4

About 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione

2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (PubChem CID 143602429) has the molecular formula C30H22N2O5 and a molecular weight of 490.52 g/mol. Its IUPAC name is 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.

Molecular Properties

Compound Name2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
PubChem CID143602429
Molecular FormulaC30H22N2O5
Molecular Weight490.52 g/mol
Exact Mass490.15
IUPAC Name2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione
SMILESCC1=CCCC(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc(C)c4)C5=O)cc3C2=O)=C1
InChIInChI=1S/C30H22N2O5/c1-17-5-3-7-19(13-17)31-27(33)23-11-9-21(15-25(23)29(31)35)37-22-10-12-24-26(16-22)30(36)32(28(24)34)20-8-4-6-18(2)14-20/h3,5-7,9-16H,4,8H2,1-2H3
InChIKeyFSRDSYGKESRZAA-UHFFFAOYSA-N
XLogP5.81
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.52
LogP ≤ 55.81
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-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The IUPAC name of 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione (CID 143602429) is 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione.
What is the SMILES notation for 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The canonical SMILES for 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is CC1=CCCC(N2C(=O)c3ccc(Oc4ccc5c(c4)C(=O)N(c4cccc(C)c4)C5=O)cc3C2=O)=C1.
What is the InChIKey of 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
The InChIKey is FSRDSYGKESRZAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N2O5/c1-17-5-3-7-19(13-17)31-27(33)23-11-9-21(15-25(23)29(31)35)37-22-10-12-24-26(16-22)30(36)32(28(24)34)20-8-4-6-18(2)14-20/h3,5-7,9-16H,4,8H2,1-2H3.
What are the key properties of 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione?
2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione has a molecular weight of 490.52 g/mol, XLogP of 5.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexa-1,3-dien-1-yl)-5-[2-(3-methylphenyl)-1,3-dioxoisoindol-5-yl]oxyisoindole-1,3-dione is sourced from PubChem (CID 143602429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).