6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

C21H20N2O5 — CID 4897073

IUPAC6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H20N2O5/c24-18-9-8-16-20(25)19(12-14-4-6-15(7-5-14)23(26)27)28-21(16)17(18)13-22-10-2-1-3-11-22/h4-9,12,24H,1-3,10-11,13H2
InChIKeyBWDPQJVSGOZLEW-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.90
Rot. Bonds4

About 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one

6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (PubChem CID 4897073) has the molecular formula C21H20N2O5 and a molecular weight of 380.40 g/mol. Its IUPAC name is 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.

Molecular Properties

Compound Name6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
PubChem CID4897073
Molecular FormulaC21H20N2O5
Molecular Weight380.40 g/mol
Exact Mass380.14
IUPAC Name6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
SMILESO=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2c1ccc(O)c2CN1CCCCC1
InChIInChI=1S/C21H20N2O5/c24-18-9-8-16-20(25)19(12-14-4-6-15(7-5-14)23(26)27)28-21(16)17(18)13-22-10-2-1-3-11-22/h4-9,12,24H,1-3,10-11,13H2
InChIKeyBWDPQJVSGOZLEW-UHFFFAOYSA-N
XLogP3.90
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
CID 7198000
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241
7-(azepan-1-ylmethyl)-2-(furan-2-ylmethylidene)-6-hydroxy-1-benzofuran-3-one
CID 4899614
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
2-benzylidene-7-[(4-ethylpiperazin-1-yl)methyl]-6-hydroxy-1-benzofuran-3-one
CID 7198119
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 7198052
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
7-[[bis(2-methoxyethyl)amino]methyl]-6-hydroxy-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 4891291
(2E)-6-hydroxy-2-[(E)-3-phenylprop-2-enylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 2032046
2-cinnamylidene-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4885784
(2Z)-6-hydroxy-2-[(5-nitro-1H-indol-3-yl)methylidene]-7-(piperazin-1-ylmethyl)-1-benzofuran-3-one;dihydrochloride
CID 86681927
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690

Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The IUPAC name of 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one (CID 4897073) is 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one.
What is the SMILES notation for 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The canonical SMILES for 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is O=C1C(=Cc2ccc([N+](=O)[O-])cc2)Oc2c1ccc(O)c2CN1CCCCC1.
What is the InChIKey of 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
The InChIKey is BWDPQJVSGOZLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5/c24-18-9-8-16-20(25)19(12-14-4-6-15(7-5-14)23(26)27)28-21(16)17(18)13-22-10-2-1-3-11-22/h4-9,12,24H,1-3,10-11,13H2.
What are the key properties of 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one?
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one has a molecular weight of 380.40 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one is sourced from PubChem (CID 4897073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).