(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate

C21H23N3O4 — CID 44664571

IUPAC(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
SMILESO=C1/C(=C/c2ccncc2)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1
InChIInChI=1S/C21H23N3O4/c25-12-11-23-7-9-24(10-8-23)14-17-18(26)2-1-16-20(27)19(28-21(16)17)13-15-3-5-22-6-4-15/h1-6,13,25-26H,7-12,14H2/b19-13-
InChIKeyVUJXMQDQBKVLSF-UYRXBGFRSA-N
MW381.43 g/mol
LogP-0.54
Rot. Bonds5

About (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate

(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate (PubChem CID 44664571) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
PubChem CID44664571
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Name(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
SMILESO=C1/C(=C/c2ccncc2)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1
InChIInChI=1S/C21H23N3O4/c25-12-11-23-7-9-24(10-8-23)14-17-18(26)2-1-16-20(27)19(28-21(16)17)13-15-3-5-22-6-4-15/h1-6,13,25-26H,7-12,14H2/b19-13-
InChIKeyVUJXMQDQBKVLSF-UYRXBGFRSA-N
XLogP-0.54
TPSA90.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 5-0.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
The IUPAC name of (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate (CID 44664571) is (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate is O=C1/C(=C/c2ccncc2)Oc2c1ccc([O-])c2C[NH+]1CCN(CCO)CC1.
What is the InChIKey of (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
The InChIKey is VUJXMQDQBKVLSF-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H23N3O4/c25-12-11-23-7-9-24(10-8-23)14-17-18(26)2-1-16-20(27)19(28-21(16)17)13-15-3-5-22-6-4-15/h1-6,13,25-26H,7-12,14H2/b19-13-.
What are the key properties of (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate?
(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate has a molecular weight of 381.43 g/mol, XLogP of -0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate is sourced from PubChem (CID 44664571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).