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

C16H21NO4 — CID 4763394

IUPAC3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2NC1CCCCC1
InChIInChI=1S/C16H21NO4/c1-19-12-9-8-11-13(14(12)20-2)16(18)21-15(11)17-10-6-4-3-5-7-10/h8-10,15,17H,3-7H2,1-2H3
InChIKeyKONJQYVPXCJXSZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.80
Rot. Bonds4

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

3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 4763394) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID4763394
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2NC1CCCCC1
InChIInChI=1S/C16H21NO4/c1-19-12-9-8-11-13(14(12)20-2)16(18)21-15(11)17-10-6-4-3-5-7-10/h8-10,15,17H,3-7H2,1-2H3
InChIKeyKONJQYVPXCJXSZ-UHFFFAOYSA-N
XLogP2.80
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 4763394) is 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2NC1CCCCC1.
What is the InChIKey of 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is KONJQYVPXCJXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-19-12-9-8-11-13(14(12)20-2)16(18)21-15(11)17-10-6-4-3-5-7-10/h8-10,15,17H,3-7H2,1-2H3.
What are the key properties of 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 291.35 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 4763394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).