6-(dioctylamino)-3H-2-benzofuran-1-one

C24H39NO2 — CID 56614723

IUPAC6-(dioctylamino)-3H-2-benzofuran-1-one
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C24H39NO2/c1-3-5-7-9-11-13-17-25(18-14-12-10-8-6-4-2)22-16-15-21-20-27-24(26)23(21)19-22/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyGPJWIRVTHWMIRJ-UHFFFAOYSA-N
MW373.58 g/mol
LogP6.88
Rot. Bonds15

About 6-(dioctylamino)-3H-2-benzofuran-1-one

6-(dioctylamino)-3H-2-benzofuran-1-one (PubChem CID 56614723) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is 6-(dioctylamino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name6-(dioctylamino)-3H-2-benzofuran-1-one
PubChem CID56614723
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name6-(dioctylamino)-3H-2-benzofuran-1-one
SMILESCCCCCCCCN(CCCCCCCC)c1ccc2c(c1)C(=O)OC2
InChIInChI=1S/C24H39NO2/c1-3-5-7-9-11-13-17-25(18-14-12-10-8-6-4-2)22-16-15-21-20-27-24(26)23(21)19-22/h15-16,19H,3-14,17-18,20H2,1-2H3
InChIKeyGPJWIRVTHWMIRJ-UHFFFAOYSA-N
XLogP6.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 56.88
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

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
5-(didodecylamino)-1,3-dihydrobenzimidazol-2-one
CID 52913034
4-fluoro-N,N-dioctylaniline
CID 91747748
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
2-(1,3-benzoxazol-2-yl)-5-(dihexylamino)phenol
CID 142724824
9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione
CID 142932648
3-(dioctylamino)phenol
CID 15734569
4-(dioctylamino)phthalic acid
CID 20818058
N,N-diheptyl-4-methylaniline
CID 20558578
3-(dibutylamino)cyclohepta-2,4,6-trien-1-one
CID 21321486
3-(dihexylamino)benzoic acid
CID 139785875

Frequently Asked Questions

What is the IUPAC name of 6-(dioctylamino)-3H-2-benzofuran-1-one?
The IUPAC name of 6-(dioctylamino)-3H-2-benzofuran-1-one (CID 56614723) is 6-(dioctylamino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 6-(dioctylamino)-3H-2-benzofuran-1-one?
The canonical SMILES for 6-(dioctylamino)-3H-2-benzofuran-1-one is CCCCCCCCN(CCCCCCCC)c1ccc2c(c1)C(=O)OC2.
What is the InChIKey of 6-(dioctylamino)-3H-2-benzofuran-1-one?
The InChIKey is GPJWIRVTHWMIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39NO2/c1-3-5-7-9-11-13-17-25(18-14-12-10-8-6-4-2)22-16-15-21-20-27-24(26)23(21)19-22/h15-16,19H,3-14,17-18,20H2,1-2H3.
What are the key properties of 6-(dioctylamino)-3H-2-benzofuran-1-one?
6-(dioctylamino)-3H-2-benzofuran-1-one has a molecular weight of 373.58 g/mol, XLogP of 6.88, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dioctylamino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 56614723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).