methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate

C28H22O6 — CID 163080962

IUPACmethyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@@H]2C)C3=O)cc1
InChIInChI=1S/C28H22O6/c1-17-21(13-20-5-3-4-6-24(20)33-17)14-26-27(29)23-12-11-22(15-25(23)34-26)32-16-18-7-9-19(10-8-18)28(30)31-2/h3-15,17H,16H2,1-2H3/t17-/m1/s1
InChIKeyMVOWDVGRPYHNQK-QGZVFWFLSA-N
MW454.48 g/mol
LogP5.38
Rot. Bonds5

About methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate

methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate (PubChem CID 163080962) has the molecular formula C28H22O6 and a molecular weight of 454.48 g/mol. Its IUPAC name is methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate
PubChem CID163080962
Molecular FormulaC28H22O6
Molecular Weight454.48 g/mol
Exact Mass454.14
IUPAC Namemethyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@@H]2C)C3=O)cc1
InChIInChI=1S/C28H22O6/c1-17-21(13-20-5-3-4-6-24(20)33-17)14-26-27(29)23-12-11-22(15-25(23)34-26)32-16-18-7-9-19(10-8-18)28(30)31-2/h3-15,17H,16H2,1-2H3/t17-/m1/s1
InChIKeyMVOWDVGRPYHNQK-QGZVFWFLSA-N
XLogP5.38
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate with MolForge

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Related Compounds

6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
CID 4835716
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] 3,4-dimethoxybenzoate
CID 4834760
6-[2-(4-bromophenyl)-2-oxoethoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
CID 4886182
[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] 3,5-dimethoxybenzoate
CID 163040422
2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-one
CID 163081626
methyl 4-[[6-[(4-fluorophenyl)methoxy]-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5265976
[2-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 4836317
(2E)-2-[(4-ethylphenyl)methylidene]-6-phenylmethoxy-1-benzofuran-3-one
CID 2007737
methyl 4-[[6-(3-methylbut-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 5096299
methyl 4-[[6-(2-methylprop-2-enoxy)-3-oxo-1-benzofuran-2-ylidene]methyl]benzoate
CID 3740666
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methylphenyl)methoxy]-1-benzofuran-3-one
CID 2021193

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate?
The IUPAC name of methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate (CID 163080962) is methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate?
The canonical SMILES for methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3c(c2)OC(=CC2=Cc4ccccc4O[C@@H]2C)C3=O)cc1.
What is the InChIKey of methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate?
The InChIKey is MVOWDVGRPYHNQK-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H22O6/c1-17-21(13-20-5-3-4-6-24(20)33-17)14-26-27(29)23-12-11-22(15-25(23)34-26)32-16-18-7-9-19(10-8-18)28(30)31-2/h3-15,17H,16H2,1-2H3/t17-/m1/s1.
What are the key properties of methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate?
methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate has a molecular weight of 454.48 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate is sourced from PubChem (CID 163080962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).