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

C18H19NO5 — CID 2863991

IUPAC3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCOc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C18H19NO5/c1-4-23-12-7-5-11(6-8-12)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)24-17/h5-10,17,19H,4H2,1-3H3
InChIKeyJGAQJJXVBFNXOG-UHFFFAOYSA-N
MW329.35 g/mol
LogP3.38
Rot. Bonds6

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

3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 2863991) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID2863991
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCCOc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1
InChIInChI=1S/C18H19NO5/c1-4-23-12-7-5-11(6-8-12)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)24-17/h5-10,17,19H,4H2,1-3H3
InChIKeyJGAQJJXVBFNXOG-UHFFFAOYSA-N
XLogP3.38
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
(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
(3R)-3-(3-fluoroanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 914872
1-[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-3-(4-methoxyphenyl)urea
CID 6574304
(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
(3R)-3-(2-ethyl-6-methylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 950529
3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763424
(3R)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657836
(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657834

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 2863991) is 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is CCOc1ccc(NC2OC(=O)c3c2ccc(OC)c3OC)cc1.
What is the InChIKey of 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is JGAQJJXVBFNXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-4-23-12-7-5-11(6-8-12)19-17-13-9-10-14(21-2)16(22-3)15(13)18(20)24-17/h5-10,17,19H,4H2,1-3H3.
What are the key properties of 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 329.35 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 2863991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).