3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one

C32H41N3O2 — CID 69026159

IUPAC3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one
SMILESCCc1c(N)ccc(C2(c3ccc(N)c(CC)c3CC)OC(=O)c3cc(N(CC)CC)ccc32)c1CC
InChIInChI=1S/C32H41N3O2/c1-7-21-23(9-3)29(33)17-15-26(21)32(27-16-18-30(34)24(10-4)22(27)8-2)28-14-13-20(35(11-5)12-6)19-25(28)31(36)37-32/h13-19H,7-12,33-34H2,1-6H3
InChIKeyLQIUBNZYHRIUEB-UHFFFAOYSA-N
MW499.70 g/mol
LogP6.41
Rot. Bonds9

About 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one

3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one (PubChem CID 69026159) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one
PubChem CID69026159
Molecular FormulaC32H41N3O2
Molecular Weight499.70 g/mol
Exact Mass499.32
IUPAC Name3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one
SMILESCCc1c(N)ccc(C2(c3ccc(N)c(CC)c3CC)OC(=O)c3cc(N(CC)CC)ccc32)c1CC
InChIInChI=1S/C32H41N3O2/c1-7-21-23(9-3)29(33)17-15-26(21)32(27-16-18-30(34)24(10-4)22(27)8-2)28-14-13-20(35(11-5)12-6)19-25(28)31(36)37-32/h13-19H,7-12,33-34H2,1-6H3
InChIKeyLQIUBNZYHRIUEB-UHFFFAOYSA-N
XLogP6.41
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.70
LogP ≤ 56.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one (CID 69026159) is 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one is CCc1c(N)ccc(C2(c3ccc(N)c(CC)c3CC)OC(=O)c3cc(N(CC)CC)ccc32)c1CC.
What is the InChIKey of 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one?
The InChIKey is LQIUBNZYHRIUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-7-21-23(9-3)29(33)17-15-26(21)32(27-16-18-30(34)24(10-4)22(27)8-2)28-14-13-20(35(11-5)12-6)19-25(28)31(36)37-32/h13-19H,7-12,33-34H2,1-6H3.
What are the key properties of 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one?
3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one has a molecular weight of 499.70 g/mol, XLogP of 6.41, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(4-amino-2,3-diethylphenyl)-6-(diethylamino)-2-benzofuran-1-one is sourced from PubChem (CID 69026159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).