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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-2-[(4-chlorophenyl)methylidene]-5-methoxy-4-propoxy-1-benzofuran-3-one
CID 10315518
(2Z)-2-[(4-chlorophenyl)methylidene]-6-methylfuro[3,2-c]pyran-3,4-dione
CID 51350863
(8E)-8-[(4-chlorophenyl)methylidene]-4-methylfuro[2,3-h]chromene-2,9-dione
CID 5390931
(2Z)-2-[(3-chlorophenyl)methylidene]-5-(methoxymethoxy)-1-benzofuran-3-one
CID 141294219
[(2Z)-2-[[4-(diethylamino)phenyl]methylidene]-4-methyl-3-oxo-1-benzofuran-6-yl] 4-chlorobenzoate
CID 95018317
(2E)-2-[(4-chlorophenyl)methylidene]-1-benzofuran-3-one
CID 24762442
7-bromo-2-[(4-hydroxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
CID 141359336
(2Z)-2-[[4-[2-(4-chlorophenyl)-2-oxoethoxy]phenyl]methylidene]benzo[e][1]benzofuran-1-one
CID 45028845
5-chloro-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-4,6-dimethyl-1-benzofuran-3-one
CID 171131542
(2E)-2-[(4-chlorophenyl)methylidene]-6-hydroxy-4-methyl-7-[(3-methylpiperidin-1-yl)methyl]-1-benzofuran-3-one
CID 110275466
1,4-dichloro-2-(methoxymethoxy)-3-methylbenzene
CID 164512715
6-[(4-chlorophenyl)methoxy]-2-[(4-fluorophenyl)methylidene]-1-benzofuran-3-one
CID 5265733

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).