methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate

C22H21NO5 — CID 7198000

IUPACmethyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)cc1
InChIInChI=1S/C22H21NO5/c1-27-22(26)15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)28-19)13-23-10-2-3-11-23/h4-9,12,24H,2-3,10-11,13H2,1H3/b19-12-
InChIKeyFHBUBKBWIZJUJX-UNOMPAQXSA-N
MW379.41 g/mol
LogP3.39
Rot. Bonds4

About methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate

methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate (PubChem CID 7198000) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
PubChem CID7198000
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namemethyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)cc1
InChIInChI=1S/C22H21NO5/c1-27-22(26)15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)28-19)13-23-10-2-3-11-23/h4-9,12,24H,2-3,10-11,13H2,1H3/b19-12-
InChIKeyFHBUBKBWIZJUJX-UNOMPAQXSA-N
XLogP3.39
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.39
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'}

Analyze methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate with MolForge

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Related Compounds

diethyl-[[6-hydroxy-2-[(4-methoxycarbonylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]azanium
CID 7197777
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1-benzofuran-2-ylidene]methyl]benzoate
CID 99981468
6-hydroxy-2-[(4-nitrophenyl)methylidene]-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4897073
(2Z)-6-hydroxy-7-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 7198073
methyl 1-[(Z)-[6-hydroxy-3-oxo-7-(piperazin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]-3H-indene-5-carboxylate
CID 159256557
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
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4833690
(2E)-2-(furan-2-ylmethylidene)-6-hydroxy-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-one
CID 2034533
ethyl 1-[[(2Z)-2-[(4-ethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275848
N-hydroxy-4-[[6-hydroxy-7-[(4-methylpiperazin-1-yl)methyl]-3-oxo-1-benzofuran-2-ylidene]methyl]benzeneamine oxide
CID 163132704
2-(furan-2-ylmethylidene)-6-hydroxy-7-(piperidin-1-ylmethyl)-1-benzofuran-3-one
CID 4890241

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate (CID 7198000) is methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate is COC(=O)c1ccc(/C=C2\Oc3c(ccc(O)c3CN3CCCC3)C2=O)cc1.
What is the InChIKey of methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate?
The InChIKey is FHBUBKBWIZJUJX-UNOMPAQXSA-N. The full InChI is InChI=1S/C22H21NO5/c1-27-22(26)15-6-4-14(5-7-15)12-19-20(25)16-8-9-18(24)17(21(16)28-19)13-23-10-2-3-11-23/h4-9,12,24H,2-3,10-11,13H2,1H3/b19-12-.
What are the key properties of methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate?
methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate has a molecular weight of 379.41 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(Z)-[6-hydroxy-3-oxo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-ylidene]methyl]benzoate is sourced from PubChem (CID 7198000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).