3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

C18H19NO4 — CID 3872711

IUPAC3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2c1ccc(N(C)C)cc1
InChIInChI=1S/C18H19NO4/c1-19(2)12-7-5-11(6-8-12)16-13-9-10-14(21-3)17(22-4)15(13)18(20)23-16/h5-10,16H,1-4H3
InChIKeySIFPURSJLSOTJV-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.03
Rot. Bonds4

About 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one

3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 3872711) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID3872711
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1ccc2c(c1OC)C(=O)OC2c1ccc(N(C)C)cc1
InChIInChI=1S/C18H19NO4/c1-19(2)12-7-5-11(6-8-12)16-13-9-10-14(21-3)17(22-4)15(13)18(20)23-16/h5-10,16H,1-4H3
InChIKeySIFPURSJLSOTJV-UHFFFAOYSA-N
XLogP3.03
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one (CID 3872711) is 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is COc1ccc2c(c1OC)C(=O)OC2c1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is SIFPURSJLSOTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-19(2)12-7-5-11(6-8-12)16-13-9-10-14(21-3)17(22-4)15(13)18(20)23-16/h5-10,16H,1-4H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one?
3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 313.35 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-6,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 3872711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).