6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one

C24H19ClO5 — CID 3691846

IUPAC6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(C=C2Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c1
InChIInChI=1S/C24H19ClO5/c1-27-18-7-9-21(28-2)16(11-18)12-23-24(26)20-8-6-19(13-22(20)30-23)29-14-15-4-3-5-17(25)10-15/h3-13H,14H2,1-2H3
InChIKeyJLHHFDQMDCGZAR-UHFFFAOYSA-N
MW422.86 g/mol
LogP5.55
Rot. Bonds6

About 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one

6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one (PubChem CID 3691846) has the molecular formula C24H19ClO5 and a molecular weight of 422.86 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
PubChem CID3691846
Molecular FormulaC24H19ClO5
Molecular Weight422.86 g/mol
Exact Mass422.09
IUPAC Name6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
SMILESCOc1ccc(OC)c(C=C2Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c1
InChIInChI=1S/C24H19ClO5/c1-27-18-7-9-21(28-2)16(11-18)12-23-24(26)20-8-6-19(13-22(20)30-23)29-14-15-4-3-5-17(25)10-15/h3-13H,14H2,1-2H3
InChIKeyJLHHFDQMDCGZAR-UHFFFAOYSA-N
XLogP5.55
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.86
LogP ≤ 55.55
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

(2Z)-6-[(2,6-dichlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 2025832
2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861249
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861252
(2Z)-6-[(4-chlorophenyl)methoxy]-2-[(2-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 19261037
2-[(2,5-dimethoxyphenyl)methylidene]-6-[(2,3,4,5,6-pentafluorophenyl)methoxy]-1-benzofuran-3-one
CID 5266097
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(3,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6519974
(2Z)-2-[(5-bromo-2-methoxyphenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6535206
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
(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-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The IUPAC name of 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one (CID 3691846) is 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one.
What is the SMILES notation for 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The canonical SMILES for 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one is COc1ccc(OC)c(C=C2Oc3cc(OCc4cccc(Cl)c4)ccc3C2=O)c1.
What is the InChIKey of 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
The InChIKey is JLHHFDQMDCGZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClO5/c1-27-18-7-9-21(28-2)16(11-18)12-23-24(26)20-8-6-19(13-22(20)30-23)29-14-15-4-3-5-17(25)10-15/h3-13H,14H2,1-2H3.
What are the key properties of 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one?
6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one has a molecular weight of 422.86 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one is sourced from PubChem (CID 3691846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).