(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

C28H25NO3 — CID 35494042

IUPAC(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccc(C)c(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccccc24)C3=O)c1
InChIInChI=1S/C28H25NO3/c1-17-9-10-18(2)21(13-17)16-31-25-12-11-23-27(30)26(32-28(23)19(25)3)14-20-15-29(4)24-8-6-5-7-22(20)24/h5-15H,16H2,1-4H3/b26-14-
InChIKeyRIEISXWLFJQRSI-WGARJPEWSA-N
MW423.51 g/mol
LogP6.30
Rot. Bonds4

About (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one

(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (PubChem CID 35494042) has the molecular formula C28H25NO3 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
PubChem CID35494042
Molecular FormulaC28H25NO3
Molecular Weight423.51 g/mol
Exact Mass423.18
IUPAC Name(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
SMILESCc1ccc(C)c(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccccc24)C3=O)c1
InChIInChI=1S/C28H25NO3/c1-17-9-10-18(2)21(13-17)16-31-25-12-11-23-27(30)26(32-28(23)19(25)3)14-20-15-29(4)24-8-6-5-7-22(20)24/h5-15H,16H2,1-4H3/b26-14-
InChIKeyRIEISXWLFJQRSI-WGARJPEWSA-N
XLogP6.30
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2Z)-6-[(2,5-dimethylphenyl)methoxy]-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
CID 35493989
(2Z)-6-[(2,4-dichlorophenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35494107
(2Z)-2-[(1-ethylindol-3-yl)methylidene]-6-[(2-methoxyphenyl)methoxy]-7-methyl-1-benzofuran-3-one
CID 35494026
(2Z)-6-[(2-chlorophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
CID 35494048
6-hydroxy-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 53411431
(2Z)-6-[(4-bromophenyl)methoxy]-2-[(1-ethylindol-3-yl)methylidene]-7-methyl-1-benzofuran-3-one
CID 35494133
ethyl 2-[[(2Z)-2-[(5-methoxy-1-methylindol-3-yl)methylidene]-7-methyl-3-oxo-1-benzofuran-6-yl]oxy]acetate
CID 35494167
(2Z)-2-[(1-ethyl-5-methoxyindol-3-yl)methylidene]-7-methyl-6-phenylmethoxy-1-benzofuran-3-one
CID 35494067
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493973
9-(1,3-benzodioxol-5-yl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163027253
9-(3-hydroxyphenyl)-2-[(1-methylindol-3-yl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 163077928
(2Z)-7-[[(3R,5R)-3,5-dimethylpiperidin-1-yl]methyl]-6-hydroxy-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one
CID 35493918

Frequently Asked Questions

What is the IUPAC name of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The IUPAC name of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one (CID 35494042) is (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is Cc1ccc(C)c(COc2ccc3c(c2C)O/C(=C\c2cn(C)c4ccccc24)C3=O)c1.
What is the InChIKey of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
The InChIKey is RIEISXWLFJQRSI-WGARJPEWSA-N. The full InChI is InChI=1S/C28H25NO3/c1-17-9-10-18(2)21(13-17)16-31-25-12-11-23-27(30)26(32-28(23)19(25)3)14-20-15-29(4)24-8-6-5-7-22(20)24/h5-15H,16H2,1-4H3/b26-14-.
What are the key properties of (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one?
(2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one has a molecular weight of 423.51 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-6-[(2,5-dimethylphenyl)methoxy]-7-methyl-2-[(1-methylindol-3-yl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 35494042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).