[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate

C20H15ClO6 — CID 168599695

IUPAC[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C(=O)O1
InChIInChI=1S/C20H15ClO6/c1-20(2)26-18(23)16(19(24)27-20)11-12-3-9-15(10-4-12)25-17(22)13-5-7-14(21)8-6-13/h3-11H,1-2H3
InChIKeyDUWHHDCVHZYXRZ-UHFFFAOYSA-N
MW386.79 g/mol
LogP3.78
Rot. Bonds3

About [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate (PubChem CID 168599695) has the molecular formula C20H15ClO6 and a molecular weight of 386.79 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
PubChem CID168599695
Molecular FormulaC20H15ClO6
Molecular Weight386.79 g/mol
Exact Mass386.06
IUPAC Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
SMILESCC1(C)OC(=O)C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C(=O)O1
InChIInChI=1S/C20H15ClO6/c1-20(2)26-18(23)16(19(24)27-20)11-12-3-9-15(10-4-12)25-17(22)13-5-7-14(21)8-6-13/h3-11H,1-2H3
InChIKeyDUWHHDCVHZYXRZ-UHFFFAOYSA-N
XLogP3.78
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.79
LogP ≤ 53.78
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate with MolForge

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Related Compounds

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
[4-[(E)-[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 5290247
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 168599833
[4-[[3-(4-chlorophenyl)-5-oxo-1,2-oxazol-4-ylidene]methyl]phenyl] 4-nitrobenzoate
CID 5086203
[4-[(Z)-[2-(2-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzoate
CID 19668176
2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]propanoic acid
CID 168598310
(4-chlorophenyl) 4-methoxybenzoate
CID 532395
methyl 4-(4-chlorobenzoyl)oxybenzoate
CID 4943503
5-[[4-(difluoromethoxy)phenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599881
methyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenoxy]acetate
CID 168598322
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 168599678

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate (CID 168599695) is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate is CC1(C)OC(=O)C(=Cc2ccc(OC(=O)c3ccc(Cl)cc3)cc2)C(=O)O1.
What is the InChIKey of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
The InChIKey is DUWHHDCVHZYXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClO6/c1-20(2)26-18(23)16(19(24)27-20)11-12-3-9-15(10-4-12)25-17(22)13-5-7-14(21)8-6-13/h3-11H,1-2H3.
What are the key properties of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate?
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate has a molecular weight of 386.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 168599695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).