[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate

C20H18O5 — CID 908051

IUPAC[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)C(C)C)ccc3C2=O)cc1
InChIInChI=1S/C20H18O5/c1-12(2)20(22)24-15-8-9-16-17(11-15)25-18(19(16)21)10-13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
InChIKeyMPYSALWTPLANLS-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.87
Rot. Bonds4

About [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate

[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate (PubChem CID 908051) has the molecular formula C20H18O5 and a molecular weight of 338.36 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
PubChem CID908051
Molecular FormulaC20H18O5
Molecular Weight338.36 g/mol
Exact Mass338.12
IUPAC Name[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
SMILESCOc1ccc(C=C2Oc3cc(OC(=O)C(C)C)ccc3C2=O)cc1
InChIInChI=1S/C20H18O5/c1-12(2)20(22)24-15-8-9-16-17(11-15)25-18(19(16)21)10-13-4-6-14(23-3)7-5-13/h4-12H,1-3H3
InChIKeyMPYSALWTPLANLS-UHFFFAOYSA-N
XLogP3.87
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2Z)-2-[(4-ethylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate
CID 908459
(2R)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoic acid
CID 7003430
(2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7003427
[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] pyridine-4-carboxylate
CID 1192625
ethyl (2S)-2-[[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]propanoate
CID 7004584
6-(difluoromethoxy)-2-[(4-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 171340855
2-[(4-hydroxyphenyl)methylidene]-6-methoxy-1-benzofuran-3-one
CID 578349
[3-oxo-2-(pyridin-4-ylmethylidene)-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4029131
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-fluorobenzoate
CID 1192620
[2-[(4-chlorophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 5264316
[2-[(4-bromophenyl)methylidene]-3-oxo-1-benzofuran-6-yl] acetate
CID 3916059
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 5145981

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate?
The IUPAC name of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate (CID 908051) is [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate?
The canonical SMILES for [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate is COc1ccc(C=C2Oc3cc(OC(=O)C(C)C)ccc3C2=O)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate?
The InChIKey is MPYSALWTPLANLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O5/c1-12(2)20(22)24-15-8-9-16-17(11-15)25-18(19(16)21)10-13-4-6-14(23-3)7-5-13/h4-12H,1-3H3.
What are the key properties of [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate?
[2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate has a molecular weight of 338.36 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 2-methylpropanoate is sourced from PubChem (CID 908051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).