3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H19NO4 — CID 3627460

IUPAC3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C18H19NO4/c1-4-11-5-7-12(8-6-11)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)23-17/h5-10,17,19H,4H2,1-3H3
InChIKeyBYCWJQLEFLYVRT-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.55
Rot. Bonds5

About 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one

3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3627460) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3627460
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C18H19NO4/c1-4-11-5-7-12(8-6-11)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)23-17/h5-10,17,19H,4H2,1-3H3
InChIKeyBYCWJQLEFLYVRT-UHFFFAOYSA-N
XLogP3.55
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
(3R)-3-[4-(diethylamino)anilino]-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7574660
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
4-[(4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl)amino]benzamide
CID 42649057
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 950529
(3S)-3-(3-iodoanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657817
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
3-(5-fluoro-2-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42649147
3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]benzoic acid
CID 7657786

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3627460) is 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is CCc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1.
What is the InChIKey of 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is BYCWJQLEFLYVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-11-5-7-12(8-6-11)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)23-17/h5-10,17,19H,4H2,1-3H3.
What are the key properties of 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3627460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).