3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one

C36H48N2O2 — CID 22292500

IUPAC3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C36H48N2O2/c1-5-9-25-37(26-10-6-2)31-21-17-29(18-22-31)36(34-16-14-13-15-33(34)35(39)40-36)30-19-23-32(24-20-30)38(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3
InChIKeyDJRJYWNDMBCUSJ-UHFFFAOYSA-N
MW540.79 g/mol
LogP8.96
Rot. Bonds16

About 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one

3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one (PubChem CID 22292500) has the molecular formula C36H48N2O2 and a molecular weight of 540.79 g/mol. Its IUPAC name is 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
PubChem CID22292500
Molecular FormulaC36H48N2O2
Molecular Weight540.79 g/mol
Exact Mass540.37
IUPAC Name3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one
SMILESCCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3)OC(=O)c3ccccc32)cc1
InChIInChI=1S/C36H48N2O2/c1-5-9-25-37(26-10-6-2)31-21-17-29(18-22-31)36(34-16-14-13-15-33(34)35(39)40-36)30-19-23-32(24-20-30)38(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3
InChIKeyDJRJYWNDMBCUSJ-UHFFFAOYSA-N
XLogP8.96
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.79
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

3,3-bis[4-(dibutylamino)-2-methylphenyl]-2-benzofuran-1-one;3,3-bis[4-(diethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 157114567
3-[4-(dibutylamino)phenyl]-3-(1-ethyl-2-phenylindol-3-yl)-2-benzofuran-1-one
CID 139704931
6'-(dibutylamino)-2'-phenylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139781460
2'-chloro-6'-[4-(dibutylamino)anilino]-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14323737
2',8'-bis(dibutylamino)-4'-methylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
CID 56635990
3'-chloro-2'-(2-chloroanilino)-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139647869
6'-(dibutylamino)-2'-(2,6-dimethylanilino)-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 14473074
tert-butyl 4-[[1-[4-(dibutylamino)phenyl]-3-oxo-2-benzofuran-1-yl]amino]benzoate
CID 122424769
3-[4-(diethylamino)phenyl]-3-(2-propyl-1H-indol-3-yl)-2-benzofuran-1-one
CID 174979583
2',8'-bis(dibutylamino)-4'-phenylspiro[2-benzofuran-3,5'-chromeno[2,3-d]pyrimidine]-1-one
CID 56625229
7,7-bis[4-(dibutylamino)-2-methylphenyl]furo[3,4-b]pyridin-5-one
CID 139790074
(3S)-2'-[(2-chlorophenyl)methylamino]-6'-(dibutylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 129386376

Frequently Asked Questions

What is the IUPAC name of 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one?
The IUPAC name of 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one (CID 22292500) is 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one is CCCCN(CCCC)c1ccc(C2(c3ccc(N(CCCC)CCCC)cc3)OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one?
The InChIKey is DJRJYWNDMBCUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N2O2/c1-5-9-25-37(26-10-6-2)31-21-17-29(18-22-31)36(34-16-14-13-15-33(34)35(39)40-36)30-19-23-32(24-20-30)38(27-11-7-3)28-12-8-4/h13-24H,5-12,25-28H2,1-4H3.
What are the key properties of 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one?
3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one has a molecular weight of 540.79 g/mol, XLogP of 8.96, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis[4-(dibutylamino)phenyl]-2-benzofuran-1-one is sourced from PubChem (CID 22292500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).