(2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one

C23H23NO4 — CID 93382006

IUPAC(2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCCN(CC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc3ccccc3o1)C2=O
InChIInChI=1S/C23H23NO4/c1-4-24(5-2)13-17-18(25)10-14(3)21-22(26)20(28-23(17)21)12-16-11-15-8-6-7-9-19(15)27-16/h6-12,25H,4-5,13H2,1-3H3/b20-12+
InChIKeyGUMGBGZMHJHEBG-UDWIEESQSA-N
MW377.44 g/mol
LogP4.90
Rot. Bonds5

About (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one

(2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one (PubChem CID 93382006) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one.

Molecular Properties

Compound Name(2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one
PubChem CID93382006
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one
SMILESCCN(CC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc3ccccc3o1)C2=O
InChIInChI=1S/C23H23NO4/c1-4-24(5-2)13-17-18(25)10-14(3)21-22(26)20(28-23(17)21)12-16-11-15-8-6-7-9-19(15)27-16/h6-12,25H,4-5,13H2,1-3H3/b20-12+
InChIKeyGUMGBGZMHJHEBG-UDWIEESQSA-N
XLogP4.90
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_I(6)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one?
The IUPAC name of (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one (CID 93382006) is (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one.
What is the SMILES notation for (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one?
The canonical SMILES for (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one is CCN(CC)Cc1c(O)cc(C)c2c1O/C(=C/c1cc3ccccc3o1)C2=O.
What is the InChIKey of (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one?
The InChIKey is GUMGBGZMHJHEBG-UDWIEESQSA-N. The full InChI is InChI=1S/C23H23NO4/c1-4-24(5-2)13-17-18(25)10-14(3)21-22(26)20(28-23(17)21)12-16-11-15-8-6-7-9-19(15)27-16/h6-12,25H,4-5,13H2,1-3H3/b20-12+.
What are the key properties of (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one?
(2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one has a molecular weight of 377.44 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-benzofuran-2-ylmethylidene)-7-(diethylaminomethyl)-6-hydroxy-4-methyl-1-benzofuran-3-one is sourced from PubChem (CID 93382006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).