(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one

C16H15NO2 — CID 40513894

IUPAC(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
SMILESCc1ccc(C)c(N[C@@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C16H15NO2/c1-10-7-8-11(2)14(9-10)17-15-12-5-3-4-6-13(12)16(18)19-15/h3-9,15,17H,1-2H3/t15-/m1/s1
InChIKeyNWGPMEDSDOODQL-OAHLLOKOSA-N
MW253.30 g/mol
LogP3.58
Rot. Bonds2

About (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one

(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one (PubChem CID 40513894) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
PubChem CID40513894
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
SMILESCc1ccc(C)c(N[C@@H]2OC(=O)c3ccccc32)c1
InChIInChI=1S/C16H15NO2/c1-10-7-8-11(2)14(9-10)17-15-12-5-3-4-6-13(12)16(18)19-15/h3-9,15,17H,1-2H3/t15-/m1/s1
InChIKeyNWGPMEDSDOODQL-OAHLLOKOSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one
CID 3302356
(3S)-3-(5-chloro-2-methylanilino)-3H-2-benzofuran-1-one
CID 706028
3-(4-hydroxy-2-methylanilino)-3H-2-benzofuran-1-one
CID 43826879
(3S)-3-(2-bromoanilino)-3H-2-benzofuran-1-one
CID 705980
(3S)-3-[[4-(2,4-dimethylphenyl)-1,3-thiazol-2-yl]amino]-3H-2-benzofuran-1-one
CID 710090
(3S)-3-(2,4-dichloroanilino)-3H-2-benzofuran-1-one
CID 710080
2-[[(1S)-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 139074477
(3S)-3-[(5-methyl-1H-pyrazol-3-yl)amino]-3H-2-benzofuran-1-one
CID 40612411
(2S)-N-(2,5-dimethylphenyl)-5-oxo-1-[(1S)-3-oxo-1H-2-benzofuran-1-yl]pyrrolidine-2-carboxamide
CID 7084177
3-(2-fluoro-5-nitroanilino)-3H-2-benzofuran-1-one
CID 45029840
3-[(4,6-dimethoxypyrimidin-2-yl)amino]-3H-2-benzofuran-1-one
CID 664929
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
CID 3152810

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one?
The IUPAC name of (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one (CID 40513894) is (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one is Cc1ccc(C)c(N[C@@H]2OC(=O)c3ccccc32)c1.
What is the InChIKey of (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one?
The InChIKey is NWGPMEDSDOODQL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15NO2/c1-10-7-8-11(2)14(9-10)17-15-12-5-3-4-6-13(12)16(18)19-15/h3-9,15,17H,1-2H3/t15-/m1/s1.
What are the key properties of (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one?
(3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one has a molecular weight of 253.30 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,5-dimethylanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 40513894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).