2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one

C21H21ClO6 — CID 75953781

IUPAC2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one
SMILESCOCOc1c(C)c(OCOC)c2c(c1C)OC(=Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H21ClO6/c1-12-19(26-10-24-3)13(2)21-17(20(12)27-11-25-4)18(23)16(28-21)9-14-5-7-15(22)8-6-14/h5-9H,10-11H2,1-4H3
InChIKeyBVJHJQIPKMUXBB-UHFFFAOYSA-N
MW404.85 g/mol
LogP4.54
Rot. Bonds7

About 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one

2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one (PubChem CID 75953781) has the molecular formula C21H21ClO6 and a molecular weight of 404.85 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one
PubChem CID75953781
Molecular FormulaC21H21ClO6
Molecular Weight404.85 g/mol
Exact Mass404.10
IUPAC Name2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one
SMILESCOCOc1c(C)c(OCOC)c2c(c1C)OC(=Cc1ccc(Cl)cc1)C2=O
InChIInChI=1S/C21H21ClO6/c1-12-19(26-10-24-3)13(2)21-17(20(12)27-11-25-4)18(23)16(28-21)9-14-5-7-15(22)8-6-14/h5-9H,10-11H2,1-4H3
InChIKeyBVJHJQIPKMUXBB-UHFFFAOYSA-N
XLogP4.54
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one (CID 75953781) is 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one is COCOc1c(C)c(OCOC)c2c(c1C)OC(=Cc1ccc(Cl)cc1)C2=O.
What is the InChIKey of 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one?
The InChIKey is BVJHJQIPKMUXBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClO6/c1-12-19(26-10-24-3)13(2)21-17(20(12)27-11-25-4)18(23)16(28-21)9-14-5-7-15(22)8-6-14/h5-9H,10-11H2,1-4H3.
What are the key properties of 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one?
2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one has a molecular weight of 404.85 g/mol, XLogP of 4.54, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methylidene]-4,6-bis(methoxymethoxy)-5,7-dimethyl-1-benzofuran-3-one is sourced from PubChem (CID 75953781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).