9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione

C31H39NO3 — CID 142932648

IUPAC9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione
SMILESCCCCCCCCCN(CCCCCC)c1ccc2c3c(oc2c1)C(=O)C(=O)c1ccccc1-3
InChIInChI=1S/C31H39NO3/c1-3-5-7-9-10-11-15-21-32(20-14-8-6-4-2)23-18-19-26-27(22-23)35-31-28(26)24-16-12-13-17-25(24)29(33)30(31)34/h12-13,16-19,22H,3-11,14-15,20-21H2,1-2H3
InChIKeyKMVGZSOFEDLCDQ-UHFFFAOYSA-N
MW473.66 g/mol
LogP8.62
Rot. Bonds14

About 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione

9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione (PubChem CID 142932648) has the molecular formula C31H39NO3 and a molecular weight of 473.66 g/mol. Its IUPAC name is 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione.

Molecular Properties

Compound Name9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione
PubChem CID142932648
Molecular FormulaC31H39NO3
Molecular Weight473.66 g/mol
Exact Mass473.29
IUPAC Name9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione
SMILESCCCCCCCCCN(CCCCCC)c1ccc2c3c(oc2c1)C(=O)C(=O)c1ccccc1-3
InChIInChI=1S/C31H39NO3/c1-3-5-7-9-10-11-15-21-32(20-14-8-6-4-2)23-18-19-26-27(22-23)35-31-28(26)24-16-12-13-17-25(24)29(33)30(31)34/h12-13,16-19,22H,3-11,14-15,20-21H2,1-2H3
InChIKeyKMVGZSOFEDLCDQ-UHFFFAOYSA-N
XLogP8.62
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 58.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one
CID 100937796
7-(dibutylamino)-4-methylchromen-2-one
CID 57354868
2-[3-(dioctylamino)-6-dioctylazaniumylidenexanthen-9-yl]benzoate
CID 20760987
2-[3-[butyl(2-hydroxyethyl)amino]-6-[butyl(2-hydroxyethyl)azaniumylidene]xanthen-9-yl]benzenesulfonate
CID 140926838
[10-(dioctylamino)-6-oxochromeno[4,3-b]chromen-3-ylidene]-dimethylazanium
CID 123138139
3-(dibutylamino)naphtho[3,2-b][1]benzofuran-6,11-diol
CID 10883366
6-(dioctylamino)-3H-2-benzofuran-1-one
CID 56614723
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
1-(dipentylamino)anthracene-9,10-dione
CID 70291028
N-heptyl-N-pentylaniline
CID 154378615
N,N-di(nonyl)aniline
CID 22637953
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669

Frequently Asked Questions

What is the IUPAC name of 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione?
The IUPAC name of 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione (CID 142932648) is 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione.
What is the SMILES notation for 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione?
The canonical SMILES for 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione is CCCCCCCCCN(CCCCCC)c1ccc2c3c(oc2c1)C(=O)C(=O)c1ccccc1-3.
What is the InChIKey of 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione?
The InChIKey is KMVGZSOFEDLCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO3/c1-3-5-7-9-10-11-15-21-32(20-14-8-6-4-2)23-18-19-26-27(22-23)35-31-28(26)24-16-12-13-17-25(24)29(33)30(31)34/h12-13,16-19,22H,3-11,14-15,20-21H2,1-2H3.
What are the key properties of 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione?
9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione has a molecular weight of 473.66 g/mol, XLogP of 8.62, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[hexyl(nonyl)amino]naphtho[2,1-b][1]benzofuran-5,6-dione is sourced from PubChem (CID 142932648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).