methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

C22H20O5 — CID 5096299

IUPACmethyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3cc(OCC=C(C)C)ccc3C2=O)cc1
InChIInChI=1S/C22H20O5/c1-14(2)10-11-26-17-8-9-18-19(13-17)27-20(21(18)23)12-15-4-6-16(7-5-15)22(24)25-3/h4-10,12-13H,11H2,1-3H3
InChIKeyMQHPUTJGJBPVBB-UHFFFAOYSA-N
MW364.40 g/mol
LogP4.43
Rot. Bonds5

About methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate

methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (PubChem CID 5096299) has the molecular formula C22H20O5 and a molecular weight of 364.40 g/mol. Its IUPAC name is methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
PubChem CID5096299
Molecular FormulaC22H20O5
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Namemethyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
SMILESCOC(=O)c1ccc(C=C2Oc3cc(OCC=C(C)C)ccc3C2=O)cc1
InChIInChI=1S/C22H20O5/c1-14(2)10-11-26-17-8-9-18-19(13-17)27-20(21(18)23)12-15-4-6-16(7-5-15)22(24)25-3/h4-10,12-13H,11H2,1-3H3
InChIKeyMQHPUTJGJBPVBB-UHFFFAOYSA-N
XLogP4.43
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666
methyl 4-[(Z)-(6-acetyloxy-3-oxo-1-benzofuran-2-ylidene)methyl]benzoate
CID 2017750
methyl 4-[(Z)-[6-[2-(4-bromophenyl)-2-oxoethoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 19261163
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5265976
(2Z)-2-[(3-fluorophenyl)methylidene]-6-(3-methylbut-2-enoxy)-1-benzofuran-3-one
CID 2016141
methyl 4-[[6-(diphenylcarbamoyloxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5264826
6-(3-methylbut-2-enoxy)-2-[(2-methylphenyl)methylidene]-1-benzofuran-3-one
CID 3446264
[(2Z)-2-[(4-ethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methylbenzoate
CID 19260857
[2-[(4-tert-butylphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-tert-butylbenzoate
CID 5234792
[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-[[(2Z)-2-[(4-methoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetohydrazide
CID 7597740

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The IUPAC name of methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate (CID 5096299) is methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate.
What is the SMILES notation for methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The canonical SMILES for methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is COC(=O)c1ccc(C=C2Oc3cc(OCC=C(C)C)ccc3C2=O)cc1.
What is the InChIKey of methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
The InChIKey is MQHPUTJGJBPVBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O5/c1-14(2)10-11-26-17-8-9-18-19(13-17)27-20(21(18)23)12-15-4-6-16(7-5-15)22(24)25-3/h4-10,12-13H,11H2,1-3H3.
What are the key properties of methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate?
methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate has a molecular weight of 364.40 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate is sourced from PubChem (CID 5096299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).