(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate

C22H23NO6 — CID 53229822

IUPAC(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
SMILESCOc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCOCC3)C2=O)cc1OC
InChIInChI=1S/C22H23NO6/c1-26-18-6-3-14(11-19(18)27-2)12-20-21(25)15-4-5-17(24)16(22(15)29-20)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/b20-12-
InChIKeyICIPVCXYQZZOSY-NDENLUEZSA-N
MW397.43 g/mol
LogP0.81
Rot. Bonds5

About (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate

(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate (PubChem CID 53229822) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate.

Molecular Properties

Compound Name(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
PubChem CID53229822
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate
SMILESCOc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCOCC3)C2=O)cc1OC
InChIInChI=1S/C22H23NO6/c1-26-18-6-3-14(11-19(18)27-2)12-20-21(25)15-4-5-17(24)16(22(15)29-20)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/b20-12-
InChIKeyICIPVCXYQZZOSY-NDENLUEZSA-N
XLogP0.81
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 30482350
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-3-oxo-7-(pyrrolidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29072282
(2Z)-2-[(3-methoxyphenyl)methylidene]-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 27351697
(2Z)-2-[(4-methylphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 30337942
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 29094142
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-1-benzofuran-6-olate
CID 44664085
(2Z)-2-[(3-bromophenyl)methylidene]-6-hydroxy-7-(morpholin-4-ium-4-ylmethyl)-1-benzofuran-3-one
CID 2028356
(2Z)-2-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]-3-oxo-7-(piperidin-1-ium-1-ylmethyl)-1-benzofuran-6-olate
CID 29005620
(2Z)-2-(furan-2-ylmethylidene)-7-[(4-methylpiperidin-1-ium-1-yl)methyl]-3-oxo-1-benzofuran-6-olate
CID 28991023
(2Z)-7-[(4-methylpiperazin-1-ium-1-yl)methyl]-3-oxo-2-(pyridin-3-ylmethylidene)-1-benzofuran-6-olate
CID 29005516
(2Z)-7-[[4-(2-hydroxyethyl)piperazin-1-ium-1-yl]methyl]-3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-olate
CID 44664571
(2Z)-7-[(4-ethylpiperazine-1,4-diium-1-yl)methyl]-6-hydroxy-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7243332

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
The IUPAC name of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate (CID 53229822) is (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate.
What is the SMILES notation for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
The canonical SMILES for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate is COc1ccc(/C=C2\Oc3c(ccc([O-])c3C[NH+]3CCOCC3)C2=O)cc1OC.
What is the InChIKey of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
The InChIKey is ICIPVCXYQZZOSY-NDENLUEZSA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-18-6-3-14(11-19(18)27-2)12-20-21(25)15-4-5-17(24)16(22(15)29-20)13-23-7-9-28-10-8-23/h3-6,11-12,24H,7-10,13H2,1-2H3/b20-12-.
What are the key properties of (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate?
(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate has a molecular weight of 397.43 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-7-(morpholin-4-ium-4-ylmethyl)-3-oxo-1-benzofuran-6-olate is sourced from PubChem (CID 53229822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).