5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H21BrO6 — CID 168599401

IUPAC5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCOc1cc(Br)c(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC
InChIInChI=1S/C18H21BrO6/c1-5-7-23-15-10-13(19)11(9-14(15)22-6-2)8-12-16(20)24-18(3,4)25-17(12)21/h8-10H,5-7H2,1-4H3
InChIKeyNPKSKZFCGFLBKH-UHFFFAOYSA-N
MW413.26 g/mol
LogP3.86
Rot. Bonds6

About 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599401) has the molecular formula C18H21BrO6 and a molecular weight of 413.26 g/mol. Its IUPAC name is 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599401
Molecular FormulaC18H21BrO6
Molecular Weight413.26 g/mol
Exact Mass412.05
IUPAC Name5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESCCCOc1cc(Br)c(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC
InChIInChI=1S/C18H21BrO6/c1-5-7-23-15-10-13(19)11(9-14(15)22-6-2)8-12-16(20)24-18(3,4)25-17(12)21/h8-10H,5-7H2,1-4H3
InChIKeyNPKSKZFCGFLBKH-UHFFFAOYSA-N
XLogP3.86
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 53.86
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'}

Analyze 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetate
CID 168599399
5-[(2,3-dibromo-4-butoxy-5-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599377
2-[5-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]-N-(4-methylphenyl)acetamide
CID 168599385
5-[(2,4-dibromo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598966
5-[(5-chloro-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168600129
5-[(3,5-dibromo-2-ethoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598848
(5E)-5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 126358075
5-[(4-methoxy-3-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598244
2-[5-chloro-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxyphenoxy]acetic acid
CID 168599265
2-bromo-4-butoxy-5-ethoxybenzaldehyde
CID 19578043
5-[[3-(hydroxymethyl)-4-propoxyphenyl]methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599908
3-[(2-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-1H-indol-2-one
CID 4569267

Frequently Asked Questions

What is the IUPAC name of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599401) is 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is CCCOc1cc(Br)c(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC.
What is the InChIKey of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is NPKSKZFCGFLBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO6/c1-5-7-23-15-10-13(19)11(9-14(15)22-6-2)8-12-16(20)24-18(3,4)25-17(12)21/h8-10H,5-7H2,1-4H3.
What are the key properties of 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 413.26 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-bromo-5-ethoxy-4-propoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).