2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide

C15H14ClNO6 — CID 168599937

IUPAC2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide
SMILESCC1(C)OC(=O)C(=Cc2ccc(OCC(N)=O)c(Cl)c2)C(=O)O1
InChIInChI=1S/C15H14ClNO6/c1-15(2)22-13(19)9(14(20)23-15)5-8-3-4-11(10(16)6-8)21-7-12(17)18/h3-6H,7H2,1-2H3,(H2,17,18)
InChIKeyBGXXJQDUWBDPAT-UHFFFAOYSA-N
MW339.73 g/mol
LogP1.42
Rot. Bonds4

About 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide

2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide (PubChem CID 168599937) has the molecular formula C15H14ClNO6 and a molecular weight of 339.73 g/mol. Its IUPAC name is 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide.

Molecular Properties

Compound Name2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide
PubChem CID168599937
Molecular FormulaC15H14ClNO6
Molecular Weight339.73 g/mol
Exact Mass339.05
IUPAC Name2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide
SMILESCC1(C)OC(=O)C(=Cc2ccc(OCC(N)=O)c(Cl)c2)C(=O)O1
InChIInChI=1S/C15H14ClNO6/c1-15(2)22-13(19)9(14(20)23-15)5-8-3-4-11(10(16)6-8)21-7-12(17)18/h3-6H,7H2,1-2H3,(H2,17,18)
InChIKeyBGXXJQDUWBDPAT-UHFFFAOYSA-N
XLogP1.42
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.73
LogP ≤ 51.42
H-Bond Donors ≤ 51
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-butoxy-3-chlorophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598190
5-[(3-chloro-4-hexoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598183
5-[(3-chloro-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600374
2-[2-chloro-4-[[1-(4-methoxyphenyl)-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]phenoxy]acetamide
CID 4036376
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 168599681
2-[2-chloro-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenoxy]acetic acid
CID 3144103
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
CID 168599825
5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599908
ethyl 2-[2-chloro-4-[(Z)-(2-oxo-1H-indol-3-ylidene)methyl]phenoxy]acetate
CID 126117601
propan-2-yl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599250
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
2-[2-chloro-4-(2-nitroethenyl)phenoxy]acetamide
CID 3597054

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide?
The IUPAC name of 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide (CID 168599937) is 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide.
What is the SMILES notation for 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide?
The canonical SMILES for 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide is CC1(C)OC(=O)C(=Cc2ccc(OCC(N)=O)c(Cl)c2)C(=O)O1.
What is the InChIKey of 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide?
The InChIKey is BGXXJQDUWBDPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO6/c1-15(2)22-13(19)9(14(20)23-15)5-8-3-4-11(10(16)6-8)21-7-12(17)18/h3-6H,7H2,1-2H3,(H2,17,18).
What are the key properties of 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide?
2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide has a molecular weight of 339.73 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetamide is sourced from PubChem (CID 168599937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).