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

C21H17BrO7 — CID 168599407

IUPAC[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C21H17BrO7/c1-21(2)28-19(24)14(20(25)29-21)9-13-10-16(26-3)17(11-15(13)22)27-18(23)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyJLNUPWAKGOQDNW-UHFFFAOYSA-N
MW461.26 g/mol
LogP3.90
Rot. Bonds4

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

[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate (PubChem CID 168599407) has the molecular formula C21H17BrO7 and a molecular weight of 461.26 g/mol. Its IUPAC name is [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate.

Molecular Properties

Compound Name[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
PubChem CID168599407
Molecular FormulaC21H17BrO7
Molecular Weight461.26 g/mol
Exact Mass460.02
IUPAC Name[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
SMILESCOc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(Br)cc1OC(=O)c1ccccc1
InChIInChI=1S/C21H17BrO7/c1-21(2)28-19(24)14(20(25)29-21)9-13-10-16(26-3)17(11-15(13)22)27-18(23)12-7-5-4-6-8-12/h4-11H,1-3H3
InChIKeyJLNUPWAKGOQDNW-UHFFFAOYSA-N
XLogP3.90
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.26
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

5-[(2,4-dibromo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598966
5-[(4-bromo-2-hydroxy-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599536
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 168599833
(5-bromo-4-cyano-2-methoxyphenyl) benzoate
CID 19617552
(4-formyl-2,5-dimethoxyphenyl) benzoate
CID 71512769
[5-bromo-2-methoxy-4-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]phenyl] acetate
CID 1220912
(12,19-dibenzoyloxy-6,13,20-trimethoxy-5-tetracyclo[15.4.0.03,8.010,15]henicosa-1(21),3,5,7,10,12,14,17,19-nonaenyl) benzoate
CID 100914359
2-[5-bromo-4-[(1,3-dioxoinden-2-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 1010757
ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599401
5-[(2-bromo-4-hydroxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598408
[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]-2-methoxyphenyl] benzoate
CID 5191709

Frequently Asked Questions

What is the IUPAC name of [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate?
The IUPAC name of [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate (CID 168599407) is [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate.
What is the SMILES notation for [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate?
The canonical SMILES for [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate is COc1cc(C=C2C(=O)OC(C)(C)OC2=O)c(Br)cc1OC(=O)c1ccccc1.
What is the InChIKey of [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate?
The InChIKey is JLNUPWAKGOQDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO7/c1-21(2)28-19(24)14(20(25)29-21)9-13-10-16(26-3)17(11-15(13)22)27-18(23)12-7-5-4-6-8-12/h4-11H,1-3H3.
What are the key properties of [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate?
[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate has a molecular weight of 461.26 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-methoxyphenyl] benzoate is sourced from PubChem (CID 168599407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).