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

C21H19ClO6 — CID 168599440

IUPAC5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C21H19ClO6/c1-21(2)27-19(23)15(20(24)28-21)9-14-10-16(22)18(17(11-14)25-3)26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyQIORXHQTAMDUFO-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.15
Rot. Bonds5

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

5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599440) has the molecular formula C21H19ClO6 and a molecular weight of 402.83 g/mol. Its IUPAC name is 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599440
Molecular FormulaC21H19ClO6
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Name5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCc1ccccc1
InChIInChI=1S/C21H19ClO6/c1-21(2)27-19(23)15(20(24)28-21)9-14-10-16(22)18(17(11-14)25-3)26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3
InChIKeyQIORXHQTAMDUFO-UHFFFAOYSA-N
XLogP4.15
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.15
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-[(3,4-dimethoxy-5-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598853
5-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599821
2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-methoxyphenoxy]-N-phenylacetamide
CID 2937458
(5E)-5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126245208
5-[[3,5-bis(phenylmethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599819
(4Z)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-chlorophenyl)-5-methylpyrazol-3-one
CID 6279085
(Z)-1-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)-N-(1,2,4-triazol-4-yl)methanimine
CID 21381459
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-methyl-2-(3-methylphenyl)pyrazol-3-one
CID 6534572
1-benzyl-5-[[3-chloro-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2924625
(4E)-4-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2-ethylsulfanyl-1,3-thiazol-5-one
CID 2298196
4-[[2-chloro-6-methoxy-4-[(2,4,6-trioxo-1,3-diphenyl-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
CID 126075156
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663663

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599440) is 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1OCc1ccccc1.
What is the InChIKey of 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is QIORXHQTAMDUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO6/c1-21(2)27-19(23)15(20(24)28-21)9-14-10-16(22)18(17(11-14)25-3)26-12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3.
What are the key properties of 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 402.83 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).