9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

C32H31NO3 — CID 57354584

IUPAC9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H31NO3/c1-3-5-19-33(20-6-4-2)23-16-17-27-29(21-23)35-28-18-15-22-11-7-8-12-24(22)30(28)32(27)26-14-10-9-13-25(26)31(34)36-32/h7-18,21H,3-6,19-20H2,1-2H3
InChIKeyPJHKDRUZMMAVQZ-UHFFFAOYSA-N
MW477.60 g/mol
LogP7.81
Rot. Bonds7

About 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one

9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (PubChem CID 57354584) has the molecular formula C32H31NO3 and a molecular weight of 477.60 g/mol. Its IUPAC name is 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.

Molecular Properties

Compound Name9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
PubChem CID57354584
Molecular FormulaC32H31NO3
Molecular Weight477.60 g/mol
Exact Mass477.23
IUPAC Name9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21
InChIInChI=1S/C32H31NO3/c1-3-5-19-33(20-6-4-2)23-16-17-27-29(21-23)35-28-18-15-22-11-7-8-12-24(22)30(28)32(27)26-14-10-9-13-25(26)31(34)36-32/h7-18,21H,3-6,19-20H2,1-2H3
InChIKeyPJHKDRUZMMAVQZ-UHFFFAOYSA-N
XLogP7.81
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.60
LogP ≤ 57.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The IUPAC name of 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one (CID 57354584) is 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one.
What is the SMILES notation for 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The canonical SMILES for 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is CCCCN(CCCC)c1ccc2c(c1)Oc1ccc3ccccc3c1C21OC(=O)c2ccccc21.
What is the InChIKey of 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
The InChIKey is PJHKDRUZMMAVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31NO3/c1-3-5-19-33(20-6-4-2)23-16-17-27-29(21-23)35-28-18-15-22-11-7-8-12-24(22)30(28)32(27)26-14-10-9-13-25(26)31(34)36-32/h7-18,21H,3-6,19-20H2,1-2H3.
What are the key properties of 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one?
9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one has a molecular weight of 477.60 g/mol, XLogP of 7.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9'-(dibutylamino)spiro[2-benzofuran-3,12'-benzo[a]xanthene]-1-one is sourced from PubChem (CID 57354584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).