6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone

C18H19NO5 — CID 11404713

IUPAC6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCn1c(=O)c2cc3c(=O)oc(=O)c3cc2c1=O
InChIInChI=1S/C18H19NO5/c1-2-3-4-5-6-7-8-19-15(20)11-9-13-14(10-12(11)16(19)21)18(23)24-17(13)22/h9-10H,2-8H2,1H3
InChIKeyNOWJGEIWVVEZLY-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.06
Rot. Bonds7

About 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone

6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 11404713) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID11404713
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCCCCCCCCn1c(=O)c2cc3c(=O)oc(=O)c3cc2c1=O
InChIInChI=1S/C18H19NO5/c1-2-3-4-5-6-7-8-19-15(20)11-9-13-14(10-12(11)16(19)21)18(23)24-17(13)22/h9-10H,2-8H2,1H3
InChIKeyNOWJGEIWVVEZLY-UHFFFAOYSA-N
XLogP2.06
TPSA86.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-dodecyl-2-[2-(6-dodecyl-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-2-yl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 122674536
4,12-dibromo-8-hexyl-3,13-dioxa-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 155481618
5-[2-(4-carboxybutyl)-1,3,5,7-tetraoxopyrrolo[3,4-f]isoindol-6-yl]pentanoic acid
CID 102274603
4,12-dibromo-8-icosyl-3,13-dithia-8-azatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-7,9-dione
CID 67400939
11,20-dibutyl-3-dodecyl-3,11,20-triazaheptacyclo[16.7.1.15,9.02,16.04,15.022,26.013,27]heptacosa-1,4,6,8,13(27),14,16,18(26),22,24-decaene-10,12,19,21-tetrone
CID 122225125
6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
CID 129303744
6-[8-[2-[7-(2,5-dioxopyrrol-1-yl)heptyl]-4-hexyl-3-octylcyclohexyl]octyl]-2-[8-[6-[8-(2,5-dioxopyrrol-1-yl)octyl]-3-hexyl-2-octylcyclohexyl]octyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 153452394
6-bromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15,17,19(24),20(53),25,27,29,31(36),35(52),37,39,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone;6,29-dibromo-10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1(50),2(41),3,5,7,12(54),13,15(40),16,18(27),19(24),20(53),25,28,30,35,37,39(52),42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone;10,22,33,45-tetra(undecyl)-10,22,33,45-tetrazahexadecacyclo[41.7.1.14,8.116,20.135,39.02,41.03,14.05,50.015,40.017,38.018,27.019,24.028,37.031,36.047,51.012,54]tetrapentaconta-1,3,5(50),6,8(54),12,14,16,18(27),19(24),20(53),25,28(37),29,31(36),35(52),38,40,42,47(51),48-henicosaene-9,11,21,23,32,34,44,46-octone
CID 162169774
9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
CID 62706599
5,11-dipentyl-2,8-dithia-5,11-diazatricyclo[7.3.0.03,7]dodeca-1(9),3(7)-diene-4,6,10,12-tetrone
CID 66897031
10,18-dibromo-14-octadecyl-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(18),2,4,6,9,11,16,19-octaene-13,15-dione
CID 134309584
2,6-diethylpyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 11054801

Frequently Asked Questions

What is the IUPAC name of 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone (CID 11404713) is 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone is CCCCCCCCn1c(=O)c2cc3c(=O)oc(=O)c3cc2c1=O.
What is the InChIKey of 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is NOWJGEIWVVEZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-2-3-4-5-6-7-8-19-15(20)11-9-13-14(10-12(11)16(19)21)18(23)24-17(13)22/h9-10H,2-8H2,1H3.
What are the key properties of 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone?
6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 329.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-octylfuro[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 11404713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).