6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one

C28H35NO3 — CID 100937796

IUPAC6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one
SMILESCCCCN(CCCC)c1ccc2c3c(oc2c1)C(O)(CCCC)c1ccccc1C3=O
InChIInChI=1S/C28H35NO3/c1-4-7-16-28(31)23-13-11-10-12-21(23)26(30)25-22-15-14-20(19-24(22)32-27(25)28)29(17-8-5-2)18-9-6-3/h10-15,19,31H,4-9,16-18H2,1-3H3
InChIKeyXSFGEAMFEHQXKJ-UHFFFAOYSA-N
MW433.59 g/mol
LogP6.81
Rot. Bonds10

About 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one

6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one (PubChem CID 100937796) has the molecular formula C28H35NO3 and a molecular weight of 433.59 g/mol. Its IUPAC name is 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one.

Molecular Properties

Compound Name6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one
PubChem CID100937796
Molecular FormulaC28H35NO3
Molecular Weight433.59 g/mol
Exact Mass433.26
IUPAC Name6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one
SMILESCCCCN(CCCC)c1ccc2c3c(oc2c1)C(O)(CCCC)c1ccccc1C3=O
InChIInChI=1S/C28H35NO3/c1-4-7-16-28(31)23-13-11-10-12-21(23)26(30)25-22-15-14-20(19-24(22)32-27(25)28)29(17-8-5-2)18-9-6-3/h10-15,19,31H,4-9,16-18H2,1-3H3
InChIKeyXSFGEAMFEHQXKJ-UHFFFAOYSA-N
XLogP6.81
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 56.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one?
The IUPAC name of 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one (CID 100937796) is 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one.
What is the SMILES notation for 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one?
The canonical SMILES for 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one is CCCCN(CCCC)c1ccc2c3c(oc2c1)C(O)(CCCC)c1ccccc1C3=O.
What is the InChIKey of 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one?
The InChIKey is XSFGEAMFEHQXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35NO3/c1-4-7-16-28(31)23-13-11-10-12-21(23)26(30)25-22-15-14-20(19-24(22)32-27(25)28)29(17-8-5-2)18-9-6-3/h10-15,19,31H,4-9,16-18H2,1-3H3.
What are the key properties of 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one?
6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one has a molecular weight of 433.59 g/mol, XLogP of 6.81, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-(dibutylamino)-6-hydroxynaphtho[3,2-b][1]benzofuran-11-one is sourced from PubChem (CID 100937796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).