2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione

C24H29NO3 — CID 51356638

IUPAC2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione
SMILESCCCCCCc1c(NC2CCCCC2)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H29NO3/c1-2-3-4-8-15-19-20-21(26)17-13-9-10-14-18(17)22(27)23(20)28-24(19)25-16-11-6-5-7-12-16/h9-10,13-14,16,25H,2-8,11-12,15H2,1H3
InChIKeyKIPVTEMQMUUMDS-UHFFFAOYSA-N
MW379.50 g/mol
LogP5.92
Rot. Bonds7

About 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione

2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione (PubChem CID 51356638) has the molecular formula C24H29NO3 and a molecular weight of 379.50 g/mol. Its IUPAC name is 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione.

Molecular Properties

Compound Name2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione
PubChem CID51356638
Molecular FormulaC24H29NO3
Molecular Weight379.50 g/mol
Exact Mass379.21
IUPAC Name2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione
SMILESCCCCCCc1c(NC2CCCCC2)oc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C24H29NO3/c1-2-3-4-8-15-19-20-21(26)17-13-9-10-14-18(17)22(27)23(20)28-24(19)25-16-11-6-5-7-12-16/h9-10,13-14,16,25H,2-8,11-12,15H2,1H3
InChIKeyKIPVTEMQMUUMDS-UHFFFAOYSA-N
XLogP5.92
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.50
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(cyclohexylamino)-3-phenylindeno[1,2-c]furan-4-one
CID 132535887
2,6-bis(cyclohexylamino)-3,7-dimethylfuro[2,3-f][1]benzofuran-4,8-dione
CID 102309961
N-cyclopentyl-2-methyl-4,9-dioxobenzo[f][1]benzofuran-3-carboxamide
CID 2142312
2-hexadecylbenzo[f][1]benzofuran-4,9-dione
CID 134542826
dimethyl 2-(cyclohexylamino)-5-nonylfuran-3,4-dicarboxylate
CID 11223520
1,3-diamino-2-bromo-4-pentylanthracene-9,10-dione
CID 70235129
2-[(cyclohexylamino)methyl]-3-methylbenzo[g][1]benzofuran-4,5-dione
CID 90682682
1-decylanthracene-9,10-dione
CID 139845419
1-dodecylanthracene-9,10-dione
CID 67664417
3,4-dibromo-1,2-dihexyl-9H-fluorene
CID 23031046
(1R,5S,9S,13R,20S,27R,34S,38R,42R,46S,53R,60S)-22,25,55,58-tetradodecoxy-7,40-didodecyl-69,70-dioxaheptadecacyclo[44.20.2.213,27.15,42.19,38.02,45.04,43.06,41.08,39.010,37.012,35.021,26.053,68.054,59.060,67.020,72.034,71]doheptaconta-2(45),6,8(39),12(35),21,23,25,40,54,56,58,67,71-tridecaene-3,11,36,44-tetrone
CID 10725271
1-butylfluoren-9-one
CID 14598470

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione?
The IUPAC name of 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione (CID 51356638) is 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione.
What is the SMILES notation for 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione?
The canonical SMILES for 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione is CCCCCCc1c(NC2CCCCC2)oc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione?
The InChIKey is KIPVTEMQMUUMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO3/c1-2-3-4-8-15-19-20-21(26)17-13-9-10-14-18(17)22(27)23(20)28-24(19)25-16-11-6-5-7-12-16/h9-10,13-14,16,25H,2-8,11-12,15H2,1H3.
What are the key properties of 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione?
2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione has a molecular weight of 379.50 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexylamino)-3-hexylbenzo[f][1]benzofuran-4,9-dione is sourced from PubChem (CID 51356638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).