(2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

C21H21NO4 — CID 6538898

IUPAC(2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIInChI=1S/C21H21NO4/c1-22-9-7-14(8-10-22)18-15(23)12-16(24)19-20(25)17(26-21(18)19)11-13-5-3-2-4-6-13/h2-6,11-12,14,23-24H,7-10H2,1H3/b17-11-
InChIKeyHGFLDVQTDYSNRS-BOPFTXTBSA-N
MW351.40 g/mol
LogP3.52
Rot. Bonds2

About (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

(2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (PubChem CID 6538898) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
PubChem CID6538898
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name(2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
SMILESCN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIInChI=1S/C21H21NO4/c1-22-9-7-14(8-10-22)18-15(23)12-16(24)19-20(25)17(26-21(18)19)11-13-5-3-2-4-6-13/h2-6,11-12,14,23-24H,7-10H2,1H3/b17-11-
InChIKeyHGFLDVQTDYSNRS-BOPFTXTBSA-N
XLogP3.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The IUPAC name of (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (CID 6538898) is (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The canonical SMILES for (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1.
What is the InChIKey of (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
The InChIKey is HGFLDVQTDYSNRS-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H21NO4/c1-22-9-7-14(8-10-22)18-15(23)12-16(24)19-20(25)17(26-21(18)19)11-13-5-3-2-4-6-13/h2-6,11-12,14,23-24H,7-10H2,1H3/b17-11-.
What are the key properties of (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?
(2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one has a molecular weight of 351.40 g/mol, XLogP of 3.52, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-benzylidene-4,6-dihydroxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 6538898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).