3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one

C17H17NO2 — CID 3152810

IUPAC3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
SMILESCC(C)c1ccc(NC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c1-11(2)12-7-9-13(10-8-12)18-16-14-5-3-4-6-15(14)17(19)20-16/h3-11,16,18H,1-2H3
InChIKeyYFVATWCOENFXNO-UHFFFAOYSA-N
MW267.33 g/mol
LogP4.09
Rot. Bonds3

About 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one

3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one (PubChem CID 3152810) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
PubChem CID3152810
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one
SMILESCC(C)c1ccc(NC2OC(=O)c3ccccc32)cc1
InChIInChI=1S/C17H17NO2/c1-11(2)12-7-9-13(10-8-12)18-16-14-5-3-4-6-15(14)17(19)20-16/h3-11,16,18H,1-2H3
InChIKeyYFVATWCOENFXNO-UHFFFAOYSA-N
XLogP4.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one (CID 3152810) is 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one is CC(C)c1ccc(NC2OC(=O)c3ccccc32)cc1.
What is the InChIKey of 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one?
The InChIKey is YFVATWCOENFXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-11(2)12-7-9-13(10-8-12)18-16-14-5-3-4-6-15(14)17(19)20-16/h3-11,16,18H,1-2H3.
What are the key properties of 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one?
3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one has a molecular weight of 267.33 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-propan-2-ylanilino)-3H-2-benzofuran-1-one is sourced from PubChem (CID 3152810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).