2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one

C18H19NO5 — CID 71504778

IUPAC2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one
SMILESCOc1ccc(CC2Oc3c(ccc(OC)c3OC)C2=O)cc1N
InChIInChI=1S/C18H19NO5/c1-21-13-6-4-10(8-12(13)19)9-15-16(20)11-5-7-14(22-2)18(23-3)17(11)24-15/h4-8,15H,9,19H2,1-3H3
InChIKeyLOFHUHOAMUVWTR-UHFFFAOYSA-N
MW329.35 g/mol
LogP2.48
Rot. Bonds5

About 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one

2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one (PubChem CID 71504778) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one
PubChem CID71504778
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one
SMILESCOc1ccc(CC2Oc3c(ccc(OC)c3OC)C2=O)cc1N
InChIInChI=1S/C18H19NO5/c1-21-13-6-4-10(8-12(13)19)9-15-16(20)11-5-7-14(22-2)18(23-3)17(11)24-15/h4-8,15H,9,19H2,1-3H3
InChIKeyLOFHUHOAMUVWTR-UHFFFAOYSA-N
XLogP2.48
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one?
The IUPAC name of 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one (CID 71504778) is 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one?
The canonical SMILES for 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one is COc1ccc(CC2Oc3c(ccc(OC)c3OC)C2=O)cc1N.
What is the InChIKey of 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one?
The InChIKey is LOFHUHOAMUVWTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-21-13-6-4-10(8-12(13)19)9-15-16(20)11-5-7-14(22-2)18(23-3)17(11)24-15/h4-8,15H,9,19H2,1-3H3.
What are the key properties of 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one?
2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one has a molecular weight of 329.35 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-amino-4-methoxyphenyl)methyl]-6,7-dimethoxy-1-benzofuran-3-one is sourced from PubChem (CID 71504778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).