2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one

C23H17ClO4 — CID 4861252

IUPAC2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1cccc(COc2ccc3c(c2)OC(=Cc2cccc(Cl)c2)C3=O)c1
InChIInChI=1S/C23H17ClO4/c1-26-18-7-3-5-16(11-18)14-27-19-8-9-20-21(13-19)28-22(23(20)25)12-15-4-2-6-17(24)10-15/h2-13H,14H2,1H3
InChIKeyNTFHOJIUEQCBGG-UHFFFAOYSA-N
MW392.84 g/mol
LogP5.54
Rot. Bonds5

About 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one

2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one (PubChem CID 4861252) has the molecular formula C23H17ClO4 and a molecular weight of 392.84 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
PubChem CID4861252
Molecular FormulaC23H17ClO4
Molecular Weight392.84 g/mol
Exact Mass392.08
IUPAC Name2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one
SMILESCOc1cccc(COc2ccc3c(c2)OC(=Cc2cccc(Cl)c2)C3=O)c1
InChIInChI=1S/C23H17ClO4/c1-26-18-7-3-5-16(11-18)14-27-19-8-9-20-21(13-19)28-22(23(20)25)12-15-4-2-6-17(24)10-15/h2-13H,14H2,1H3
InChIKeyNTFHOJIUEQCBGG-UHFFFAOYSA-N
XLogP5.54
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.84
LogP ≤ 55.54
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-[(3-chlorophenyl)methoxy]-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 6316690
6-[(3-chlorophenyl)methoxy]-2-[(2,5-dimethoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3691846
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(4-methylphenyl)methylidene]-1-benzofuran-3-one
CID 19261025
(2Z)-2-[[3-[(3-chlorophenyl)methoxy]phenyl]methylidene]-6-hydroxy-1-benzofuran-3-one
CID 177377469
(2Z)-6-[(3-chlorophenyl)methoxy]-2-[(3,4-dichlorophenyl)methylidene]-1-benzofuran-3-one
CID 6220405
6-[(4-bromophenyl)methoxy]-2-[(3-methoxyphenyl)methylidene]-1-benzofuran-3-one
CID 3810008
(2Z)-2-[(3-chlorophenyl)methylidene]-6-[(2,6-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 6532552
(2Z)-6-[(3-chlorophenyl)methoxy]-2-(pyridin-4-ylmethylidene)-1-benzofuran-3-one
CID 2022262
2-[(3-bromophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 4861283
(2Z)-2-[(3-fluorophenyl)methylidene]-6-[(4-methoxyphenyl)methoxy]-1-benzofuran-3-one
CID 6220541
2-[(3-chlorophenyl)methylidene]-6-[(2,4-dichlorophenyl)methoxy]-1-benzofuran-3-one
CID 4861152
6-[(3-chlorophenyl)methoxy]-2-[(4-nitrophenyl)methylidene]-1-benzofuran-3-one
CID 5177321

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The IUPAC name of 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one (CID 4861252) is 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one.
What is the SMILES notation for 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The canonical SMILES for 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one is COc1cccc(COc2ccc3c(c2)OC(=Cc2cccc(Cl)c2)C3=O)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
The InChIKey is NTFHOJIUEQCBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO4/c1-26-18-7-3-5-16(11-18)14-27-19-8-9-20-21(13-19)28-22(23(20)25)12-15-4-2-6-17(24)10-15/h2-13H,14H2,1H3.
What are the key properties of 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one?
2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one has a molecular weight of 392.84 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylidene]-6-[(3-methoxyphenyl)methoxy]-1-benzofuran-3-one is sourced from PubChem (CID 4861252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).