methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate

C17H12O5 — CID 2144472

IUPACmethyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccccc1O)O2
InChIInChI=1S/C17H12O5/c1-21-17(20)11-6-7-14-12(8-11)16(19)15(22-14)9-10-4-2-3-5-13(10)18/h2-9,18H,1H3/b15-9+
InChIKeyOMHYWXVYWUUERC-OQLLNIDSSA-N
MW296.28 g/mol
LogP2.80
Rot. Bonds2

About methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate

methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate (PubChem CID 2144472) has the molecular formula C17H12O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
PubChem CID2144472
Molecular FormulaC17H12O5
Molecular Weight296.28 g/mol
Exact Mass296.07
IUPAC Namemethyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccccc1O)O2
InChIInChI=1S/C17H12O5/c1-21-17(20)11-6-7-14-12(8-11)16(19)15(22-14)9-10-4-2-3-5-13(10)18/h2-9,18H,1H3/b15-9+
InChIKeyOMHYWXVYWUUERC-OQLLNIDSSA-N
XLogP2.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2Z)-2-[(2-nitrophenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 18823738
(2Z)-2-[(2-hydroxyphenyl)methylidene]-5-methyl-1-benzofuran-3-one
CID 18823576
methyl (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate
CID 6535313
[2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4252855
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 18836006
(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]-1-benzofuran-3-one
CID 71453621
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
[(2Z)-2-[(2-fluorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 6315334
(2Z)-5-chloro-2-[(2-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 18823459
methyl 4-hydroxy-3-phenylbenzoate
CID 15066016
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826
[(2Z)-2-[(2-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 6315635

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The IUPAC name of methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate (CID 2144472) is methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate.
What is the SMILES notation for methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The canonical SMILES for methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)/C(=C\c1ccccc1O)O2.
What is the InChIKey of methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
The InChIKey is OMHYWXVYWUUERC-OQLLNIDSSA-N. The full InChI is InChI=1S/C17H12O5/c1-21-17(20)11-6-7-14-12(8-11)16(19)15(22-14)9-10-4-2-3-5-13(10)18/h2-9,18H,1H3/b15-9+.
What are the key properties of methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate?
methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate has a molecular weight of 296.28 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[(2-hydroxyphenyl)methylidene]-3-oxo-1-benzofuran-5-carboxylate is sourced from PubChem (CID 2144472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).