5,6-dihexoxy-2-methyl-3H-isoindol-1-one

C21H33NO3 — CID 91505734

IUPAC5,6-dihexoxy-2-methyl-3H-isoindol-1-one
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)C(=O)N(C)C2
InChIInChI=1S/C21H33NO3/c1-4-6-8-10-12-24-19-14-17-16-22(3)21(23)18(17)15-20(19)25-13-11-9-7-5-2/h14-15H,4-13,16H2,1-3H3
InChIKeyPPBBZHJFQXDMDS-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.19
Rot. Bonds12

About 5,6-dihexoxy-2-methyl-3H-isoindol-1-one

5,6-dihexoxy-2-methyl-3H-isoindol-1-one (PubChem CID 91505734) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is 5,6-dihexoxy-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5,6-dihexoxy-2-methyl-3H-isoindol-1-one
PubChem CID91505734
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name5,6-dihexoxy-2-methyl-3H-isoindol-1-one
SMILESCCCCCCOc1cc2c(cc1OCCCCCC)C(=O)N(C)C2
InChIInChI=1S/C21H33NO3/c1-4-6-8-10-12-24-19-14-17-16-22(3)21(23)18(17)15-20(19)25-13-11-9-7-5-2/h14-15H,4-13,16H2,1-3H3
InChIKeyPPBBZHJFQXDMDS-UHFFFAOYSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3,6,7-tetradodecoxy-10H-anthracen-9-one
CID 137441076
5,6-dihexoxy-2,3-dihydroinden-1-one
CID 139785249
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
2-methyl-5-propoxy-3H-isoindol-1-one
CID 143666235
4,9,14,19,24,29,31,33,35,37,39,41-dodecaoctoxyheptacyclo[26.2.2.23,6.28,11.213,16.218,21.223,26]dotetraconta-1(30),3(42),4,6(41),8(40),9,11(39),13(38),14,16(37),18,20,23,25,28,31,33,35-octadecaene
CID 56647445
6,7-dioctoxybenzo[f][2]benzothiole-4,9-dione
CID 141307534
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363245
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965

Frequently Asked Questions

What is the IUPAC name of 5,6-dihexoxy-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5,6-dihexoxy-2-methyl-3H-isoindol-1-one (CID 91505734) is 5,6-dihexoxy-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5,6-dihexoxy-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5,6-dihexoxy-2-methyl-3H-isoindol-1-one is CCCCCCOc1cc2c(cc1OCCCCCC)C(=O)N(C)C2.
What is the InChIKey of 5,6-dihexoxy-2-methyl-3H-isoindol-1-one?
The InChIKey is PPBBZHJFQXDMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-4-6-8-10-12-24-19-14-17-16-22(3)21(23)18(17)15-20(19)25-13-11-9-7-5-2/h14-15H,4-13,16H2,1-3H3.
What are the key properties of 5,6-dihexoxy-2-methyl-3H-isoindol-1-one?
5,6-dihexoxy-2-methyl-3H-isoindol-1-one has a molecular weight of 347.50 g/mol, XLogP of 5.19, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihexoxy-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 91505734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).