6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C30H28N2O6 — CID 56628581

IUPAC6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(OCCCCCCOc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C30H28N2O6/c1-19-7-11-21(12-8-19)37-15-5-3-4-6-16-38-22-13-9-20(10-14-22)32-29(35)25-17-23-24(18-26(25)30(32)36)28(34)31(2)27(23)33/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyMULPAEINTQIMQV-UHFFFAOYSA-N
MW512.56 g/mol
LogP3.77
Rot. Bonds10

About 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 56628581) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID56628581
Molecular FormulaC30H28N2O6
Molecular Weight512.56 g/mol
Exact Mass512.19
IUPAC Name6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCc1ccc(OCCCCCCOc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1
InChIInChI=1S/C30H28N2O6/c1-19-7-11-21(12-8-19)37-15-5-3-4-6-16-38-22-13-9-20(10-14-22)32-29(35)25-17-23-24(18-26(25)30(32)36)28(34)31(2)27(23)33/h7-14,17-18H,3-6,15-16H2,1-2H3
InChIKeyMULPAEINTQIMQV-UHFFFAOYSA-N
XLogP3.77
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.56
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 56628581) is 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is Cc1ccc(OCCCCCCOc2ccc(-n3c(=O)c4cc5c(=O)n(C)c(=O)c5cc4c3=O)cc2)cc1.
What is the InChIKey of 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is MULPAEINTQIMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-19-7-11-21(12-8-19)37-15-5-3-4-6-16-38-22-13-9-20(10-14-22)32-29(35)25-17-23-24(18-26(25)30(32)36)28(34)31(2)27(23)33/h7-14,17-18H,3-6,15-16H2,1-2H3.
What are the key properties of 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 512.56 g/mol, XLogP of 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-[4-[6-(4-methylphenoxy)hexoxy]phenyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 56628581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).