[2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium

C13H16NO5+ — CID 123724158

IUPAC[2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium
SMILESCCOC(O)c1cc2cc(OC)cc([N+](C)=O)c2o1
InChIInChI=1S/C13H16NO5/c1-4-18-13(15)11-6-8-5-9(17-3)7-10(14(2)16)12(8)19-11/h5-7,13,15H,4H2,1-3H3/q+1
InChIKeyVREDXZUCVOEBDI-UHFFFAOYSA-N
MW266.27 g/mol
LogP2.51
Rot. Bonds5

About [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium

[2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium (PubChem CID 123724158) has the molecular formula C13H16NO5+ and a molecular weight of 266.27 g/mol. Its IUPAC name is [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium.

Molecular Properties

Compound Name[2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium
PubChem CID123724158
Molecular FormulaC13H16NO5+
Molecular Weight266.27 g/mol
Exact Mass266.10
IUPAC Name[2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium
SMILESCCOC(O)c1cc2cc(OC)cc([N+](C)=O)c2o1
InChIInChI=1S/C13H16NO5/c1-4-18-13(15)11-6-8-5-9(17-3)7-10(14(2)16)12(8)19-11/h5-7,13,15H,4H2,1-3H3/q+1
InChIKeyVREDXZUCVOEBDI-UHFFFAOYSA-N
XLogP2.51
TPSA71.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(5-methoxy-7-nitro-1-benzofuran-2-yl)acetic acid
CID 82111154
[2-[ethoxy(hydroxy)methyl]-1-benzofuran-6-yl] trifluoromethanesulfonate
CID 146557417
N-[1-(7-ethoxy-1-benzofuran-2-yl)ethyl]-4-methoxybenzamide
CID 60607084
2-(3,5-dimethoxyphenyl)-5,7-dimethoxy-1-benzofuran
CID 10358261
(3,5-dinitro-2-pyridinyl)-ethoxymethanol
CID 10847791
2-[ethoxy(methoxy)methyl]-4-methoxy-1-nitrobenzene
CID 145139314
2-butyl-5,7-dimethoxy-1-benzofuran
CID 135058890
3-[(1S,2R)-1,2-dihydroxypropyl]-6,8-dimethoxychromen-2-one
CID 162998450
1-(3,5-dimethoxyphenyl)-1-ethoxybutan-2-one
CID 83226663
1-(3,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707577
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
4-methoxy-6-propan-2-ylpyran-2-one
CID 147687142

Frequently Asked Questions

What is the IUPAC name of [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium?
The IUPAC name of [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium (CID 123724158) is [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium.
What is the SMILES notation for [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium?
The canonical SMILES for [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium is CCOC(O)c1cc2cc(OC)cc([N+](C)=O)c2o1.
What is the InChIKey of [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium?
The InChIKey is VREDXZUCVOEBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16NO5/c1-4-18-13(15)11-6-8-5-9(17-3)7-10(14(2)16)12(8)19-11/h5-7,13,15H,4H2,1-3H3/q+1.
What are the key properties of [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium?
[2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium has a molecular weight of 266.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[ethoxy(hydroxy)methyl]-5-methoxy-1-benzofuran-7-yl]-methyl-oxoazanium is sourced from PubChem (CID 123724158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).