(2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one

C26H29NO4 — CID 39733916

IUPAC(2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc3ccccc3o1)C2=O
InChIInChI=1S/C26H29NO4/c1-3-5-13-27(14-6-4-2)17-21-22(28)12-11-20-25(29)24(31-26(20)21)16-19-15-18-9-7-8-10-23(18)30-19/h7-12,15-16,28H,3-6,13-14,17H2,1-2H3/b24-16-
InChIKeyDDALFVGDOGDAGQ-JLPGSUDCSA-N
MW419.52 g/mol
LogP6.16
Rot. Bonds9

About (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one

(2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one (PubChem CID 39733916) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one
PubChem CID39733916
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one
SMILESCCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc3ccccc3o1)C2=O
InChIInChI=1S/C26H29NO4/c1-3-5-13-27(14-6-4-2)17-21-22(28)12-11-20-25(29)24(31-26(20)21)16-19-15-18-9-7-8-10-23(18)30-19/h7-12,15-16,28H,3-6,13-14,17H2,1-2H3/b24-16-
InChIKeyDDALFVGDOGDAGQ-JLPGSUDCSA-N
XLogP6.16
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 56.16
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 (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one (CID 39733916) is (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one is CCCCN(CCCC)Cc1c(O)ccc2c1O/C(=C\c1cc3ccccc3o1)C2=O.
What is the InChIKey of (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
The InChIKey is DDALFVGDOGDAGQ-JLPGSUDCSA-N. The full InChI is InChI=1S/C26H29NO4/c1-3-5-13-27(14-6-4-2)17-21-22(28)12-11-20-25(29)24(31-26(20)21)16-19-15-18-9-7-8-10-23(18)30-19/h7-12,15-16,28H,3-6,13-14,17H2,1-2H3/b24-16-.
What are the key properties of (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one?
(2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one has a molecular weight of 419.52 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-benzofuran-2-ylmethylidene)-7-[(dibutylamino)methyl]-6-hydroxy-1-benzofuran-3-one is sourced from PubChem (CID 39733916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).