2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one

C25H22O5 — CID 5096301

IUPAC2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCc4ccccc4C)ccc3C2=O)cc1OC
InChIInChI=1S/C25H22O5/c1-16-6-4-5-7-18(16)15-29-19-9-10-20-22(14-19)30-24(25(20)26)13-17-8-11-21(27-2)23(12-17)28-3/h4-14H,15H2,1-3H3
InChIKeyVHQRXXHTVQOIOZ-UHFFFAOYSA-N
MW402.45 g/mol
LogP5.21
Rot. Bonds6

About 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one

2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one (PubChem CID 5096301) has the molecular formula C25H22O5 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
PubChem CID5096301
Molecular FormulaC25H22O5
Molecular Weight402.45 g/mol
Exact Mass402.15
IUPAC Name2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1ccc(C=C2Oc3cc(OCc4ccccc4C)ccc3C2=O)cc1OC
InChIInChI=1S/C25H22O5/c1-16-6-4-5-7-18(16)15-29-19-9-10-20-22(14-19)30-24(25(20)26)13-17-8-11-21(27-2)23(12-17)28-3/h4-14H,15H2,1-3H3
InChIKeyVHQRXXHTVQOIOZ-UHFFFAOYSA-N
XLogP5.21
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 55.21
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

2-benzylidene-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265515
(2Z)-2-[(2-methoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 6316520
6-[(2-methylphenyl)methoxy]-2-[(2,3,4-trimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 4266889
(2Z)-6-[(2-methylphenyl)methoxy]-2-[(3-methylphenyl)methylidene]-1-benzofuran-3-one
CID 6532546
2-[(4-bromophenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 3904736
2-[[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl]oxy]acetic acid
CID 4837017
6-[(3,4-dichlorophenyl)methoxy]-2-[(3,4-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265875
2-[(2-ethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one
CID 5265512
6-[(2,5-dimethylphenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 5265656
[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] benzenesulfonate
CID 2027424
2-[(2,4-dimethoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 3701326
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,5-dimethylphenyl)methoxy]-1-benzofuran-3-one
CID 2027367

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one (CID 5096301) is 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one is COc1ccc(C=C2Oc3cc(OCc4ccccc4C)ccc3C2=O)cc1OC.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is VHQRXXHTVQOIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22O5/c1-16-6-4-5-7-18(16)15-29-19-9-10-20-22(14-19)30-24(25(20)26)13-17-8-11-21(27-2)23(12-17)28-3/h4-14H,15H2,1-3H3.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one?
2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 402.45 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methylidene]-6-[(2-methylphenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 5096301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).