ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate

C26H28BrNO6 — CID 95399524

IUPACethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2cc(Br)ccc2OC)C3=O)CC1
InChIInChI=1S/C26H28BrNO6/c1-4-33-26(31)16-7-9-28(10-8-16)14-19-20(29)11-15(2)23-24(30)22(34-25(19)23)13-17-12-18(27)5-6-21(17)32-3/h5-6,11-13,16,29H,4,7-10,14H2,1-3H3/b22-13+
InChIKeyPVVODUHGWPECBD-LPYMAVHISA-N
MW530.42 g/mol
LogP4.86
Rot. Bonds6

About ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate (PubChem CID 95399524) has the molecular formula C26H28BrNO6 and a molecular weight of 530.42 g/mol. Its IUPAC name is ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate
PubChem CID95399524
Molecular FormulaC26H28BrNO6
Molecular Weight530.42 g/mol
Exact Mass529.11
IUPAC Nameethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2cc(Br)ccc2OC)C3=O)CC1
InChIInChI=1S/C26H28BrNO6/c1-4-33-26(31)16-7-9-28(10-8-16)14-19-20(29)11-15(2)23-24(30)22(34-25(19)23)13-17-12-18(27)5-6-21(17)32-3/h5-6,11-13,16,29H,4,7-10,14H2,1-3H3/b22-13+
InChIKeyPVVODUHGWPECBD-LPYMAVHISA-N
XLogP4.86
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.42
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 1-[[(2Z)-6-hydroxy-4-methyl-2-[(3-methylphenyl)methylidene]-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275805
ethyl 1-[[(2Z)-6-hydroxy-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275854
(2Z)-2-[(2,3-dimethoxyphenyl)methylidene]-6-hydroxy-4-methyl-7-[(2-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275405
ethyl 1-[[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-3-oxo-1-benzofuran-7-yl]methyl]piperidine-3-carboxylate
CID 110275839
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylmethyl)-6-hydroxy-4-methyl-2-[(3,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 78149474
(1S,9R)-11-[[(2Z)-6-hydroxy-4-methyl-3-oxo-2-[(2,4,5-trimethoxyphenyl)methylidene]-1-benzofuran-7-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 95399193
ethyl 1-(5-bromo-2-methoxybenzoyl)piperidine-4-carboxylate
CID 17230871
ethyl 1-[(2-methoxy-5-methylphenyl)methyl]piperidine-4-carboxylate
CID 60670285
(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-6-hydroxy-4-methyl-7-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-one
CID 95023445
[(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 7-methoxy-1-benzofuran-2-carboxylate
CID 95398498
(2E)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275466
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 ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate (CID 95399524) is ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2c(O)cc(C)c3c2O/C(=C/c2cc(Br)ccc2OC)C3=O)CC1.
What is the InChIKey of ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate?
The InChIKey is PVVODUHGWPECBD-LPYMAVHISA-N. The full InChI is InChI=1S/C26H28BrNO6/c1-4-33-26(31)16-7-9-28(10-8-16)14-19-20(29)11-15(2)23-24(30)22(34-25(19)23)13-17-12-18(27)5-6-21(17)32-3/h5-6,11-13,16,29H,4,7-10,14H2,1-3H3/b22-13+.
What are the key properties of ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate has a molecular weight of 530.42 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[(2E)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-hydroxy-4-methyl-3-oxo-1-benzofuran-7-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 95399524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).