5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C22H21ClO6 — CID 50884524

IUPAC5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClO6/c1-4-26-19-12-14(11-16-20(24)28-22(2,3)29-21(16)25)9-10-18(19)27-13-15-7-5-6-8-17(15)23/h5-12H,4,13H2,1-3H3
InChIKeyKAAZAMKXSWDUST-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.54
Rot. Bonds6

About 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 50884524) has the molecular formula C22H21ClO6 and a molecular weight of 416.86 g/mol. Its IUPAC name is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID50884524
Molecular FormulaC22H21ClO6
Molecular Weight416.86 g/mol
Exact Mass416.10
IUPAC Name5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1Cl
InChIInChI=1S/C22H21ClO6/c1-4-26-19-12-14(11-16-20(24)28-22(2,3)29-21(16)25)9-10-18(19)27-13-15-7-5-6-8-17(15)23/h5-12H,4,13H2,1-3H3
InChIKeyKAAZAMKXSWDUST-UHFFFAOYSA-N
XLogP4.54
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600090
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-ethylindol-2-one
CID 126120705
(3Z)-3-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-propylindol-2-one
CID 126124331
(5E)-1-(4-chlorophenyl)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 6149520
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21377701
5-[(3-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597869
(2Z)-2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4H-1,4-benzothiazin-3-one
CID 126107762
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3122329
3-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoic acid
CID 4028497
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19672272

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 50884524) is 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)ccc1OCc1ccccc1Cl.
What is the InChIKey of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is KAAZAMKXSWDUST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClO6/c1-4-26-19-12-14(11-16-20(24)28-22(2,3)29-21(16)25)9-10-18(19)27-13-15-7-5-6-8-17(15)23/h5-12H,4,13H2,1-3H3.
What are the key properties of 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 416.86 g/mol, XLogP of 4.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 50884524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).