[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium

C18H20NO4+ — CID 7657828

IUPAC[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2[NH2+]CCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-21-14-9-8-13-15(16(14)22-2)18(20)23-17(13)19-11-10-12-6-4-3-5-7-12/h3-9,17,19H,10-11H2,1-2H3/p+1/t17-/m1/s1
InChIKeyDSOOMZLWVXNSGD-QGZVFWFLSA-O
MW314.36 g/mol
LogP1.68
Rot. Bonds6

About [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium

[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium (PubChem CID 7657828) has the molecular formula C18H20NO4+ and a molecular weight of 314.36 g/mol. Its IUPAC name is [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium.

Molecular Properties

Compound Name[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium
PubChem CID7657828
Molecular FormulaC18H20NO4+
Molecular Weight314.36 g/mol
Exact Mass314.14
IUPAC Name[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2[NH2+]CCc1ccccc1
InChIInChI=1S/C18H19NO4/c1-21-14-9-8-13-15(16(14)22-2)18(20)23-17(13)19-11-10-12-6-4-3-5-7-12/h3-9,17,19H,10-11H2,1-2H3/p+1/t17-/m1/s1
InChIKeyDSOOMZLWVXNSGD-QGZVFWFLSA-O
XLogP1.68
TPSA61.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium 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

3-[[(1S)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium
CID 7658028
3-[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]azaniumyl]propyl-dimethylazanium
CID 7658031
3-hydroxy-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3478799
(3R)-3,6,7-trimethoxy-3H-2-benzofuran-1-one
CID 692411
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(4-benzylpiperidin-1-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 42654758
(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657834
(3R)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657836
(3S)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057012
(3R)-6,7-dimethoxy-3-(2-oxopropyl)-3H-2-benzofuran-1-one
CID 928822
(3R)-6,7-dimethoxy-3-propoxy-3H-2-benzofuran-1-one
CID 2057011
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136

Frequently Asked Questions

What is the IUPAC name of [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium?
The IUPAC name of [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium (CID 7657828) is [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium.
What is the SMILES notation for [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium?
The canonical SMILES for [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium is COc1ccc2c(c1OC)C(=O)O[C@H]2[NH2+]CCc1ccccc1.
What is the InChIKey of [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium?
The InChIKey is DSOOMZLWVXNSGD-QGZVFWFLSA-O. The full InChI is InChI=1S/C18H19NO4/c1-21-14-9-8-13-15(16(14)22-2)18(20)23-17(13)19-11-10-12-6-4-3-5-7-12/h3-9,17,19H,10-11H2,1-2H3/p+1/t17-/m1/s1.
What are the key properties of [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium?
[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium has a molecular weight of 314.36 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]-(2-phenylethyl)azanium is sourced from PubChem (CID 7657828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).