6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

C27H22O5 — CID 4835716

IUPAC6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(COc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2C)C3=O)cc1
InChIInChI=1S/C27H22O5/c1-17-20(13-19-5-3-4-6-24(19)31-17)14-26-27(28)23-12-11-22(15-25(23)32-26)30-16-18-7-9-21(29-2)10-8-18/h3-15,17H,16H2,1-2H3
InChIKeyHXUSHXYODUVSHP-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.60
Rot. Bonds5

About 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one

6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 4835716) has the molecular formula C27H22O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID4835716
Molecular FormulaC27H22O5
Molecular Weight426.47 g/mol
Exact Mass426.15
IUPAC Name6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(COc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2C)C3=O)cc1
InChIInChI=1S/C27H22O5/c1-17-20(13-19-5-3-4-6-24(19)31-17)14-26-27(28)23-12-11-22(15-25(23)32-26)30-16-18-7-9-21(29-2)10-8-18/h3-15,17H,16H2,1-2H3
InChIKeyHXUSHXYODUVSHP-UHFFFAOYSA-N
XLogP5.60
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl]oxymethyl]benzoate
CID 163080962
2-[[(2R)-2-methyl-2H-chromen-3-yl]methylidene]-6-(3-phenylprop-2-enoxy)-1-benzofuran-3-one
CID 163081626
[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]-3-oxo-1-benzofuran-6-yl] 2,2-dimethylpropanoate
CID 163079996
[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-[[(2S)-2-methyl-2H-chromen-3-yl]methylidene]-3-oxo-1-benzofuran-6-yl] N,N-diphenylcarbamate
CID 163065208
(2Z)-2-[(4-ethylphenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6532638
(2Z)-6-[(4-methoxyphenyl)methoxy]-2-(thiophen-2-ylmethylidene)-1-benzofuran-3-one
CID 6317829
[2-[(2-methyl-2H-chromen-3-yl)methylidene]-3-oxo-1-benzofuran-6-yl] morpholine-4-carboxylate
CID 4836317
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
(2Z)-2-[(2,4-dichlorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6317826

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one (CID 4835716) is 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one is COc1ccc(COc2ccc3c(c2)OC(=CC2=Cc4ccccc4OC2C)C3=O)cc1.
What is the InChIKey of 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is HXUSHXYODUVSHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22O5/c1-17-20(13-19-5-3-4-6-24(19)31-17)14-26-27(28)23-12-11-22(15-25(23)32-26)30-16-18-7-9-21(29-2)10-8-18/h3-15,17H,16H2,1-2H3.
What are the key properties of 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one?
6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 426.47 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methoxyphenyl)methoxy]-2-[(2-methyl-2H-chromen-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 4835716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).