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

C22H20O8 — CID 168599833

IUPAC[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2OC)cc1
InChIInChI=1S/C22H20O8/c1-22(2)29-20(24)16(21(25)30-22)11-13-5-10-17(18(12-13)27-4)28-19(23)14-6-8-15(26-3)9-7-14/h5-12H,1-4H3
InChIKeyQKTYVRBPDYPHIM-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.14
Rot. Bonds5

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

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate (PubChem CID 168599833) has the molecular formula C22H20O8 and a molecular weight of 412.39 g/mol. Its IUPAC name is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
PubChem CID168599833
Molecular FormulaC22H20O8
Molecular Weight412.39 g/mol
Exact Mass412.12
IUPAC Name[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2OC)cc1
InChIInChI=1S/C22H20O8/c1-22(2)29-20(24)16(21(25)30-22)11-13-5-10-17(18(12-13)27-4)28-19(23)14-6-8-15(26-3)9-7-14/h5-12H,1-4H3
InChIKeyQKTYVRBPDYPHIM-UHFFFAOYSA-N
XLogP3.14
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenyl] 4-methylbenzoate
CID 168599678
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 168599695
[4-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6143304
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 5191709
[2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] 3-methoxybenzoate
CID 1295687
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxybenzoic acid
CID 168598545
[4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 19167305
[3-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599704
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 168599407
5-[[3-(hydroxymethyl)-4-methoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600371
[2-[(3,4-dimethoxyphenyl)methylidene]-3-oxo-1-benzofuran-6-yl] 4-methoxybenzoate
CID 4311561

Frequently Asked Questions

What is the IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The IUPAC name of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate (CID 168599833) is [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate.
What is the SMILES notation for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The canonical SMILES for [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(C=C3C(=O)OC(C)(C)OC3=O)cc2OC)cc1.
What is the InChIKey of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
The InChIKey is QKTYVRBPDYPHIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O8/c1-22(2)29-20(24)16(21(25)30-22)11-13-5-10-17(18(12-13)27-4)28-19(23)14-6-8-15(26-3)9-7-14/h5-12H,1-4H3.
What are the key properties of [4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate?
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate has a molecular weight of 412.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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]-2-methoxyphenyl] 4-methoxybenzoate is sourced from PubChem (CID 168599833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).