[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate

C14H15BrCl2O4 — CID 142667392

IUPAC[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
SMILESCCC(=O)OCC1COC(CBr)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C14H15BrCl2O4/c1-2-13(18)19-6-10-7-20-14(8-15,21-10)11-4-3-9(16)5-12(11)17/h3-5,10H,2,6-8H2,1H3
InChIKeyTYGCHYJFCWXGRN-UHFFFAOYSA-N
MW398.08 g/mol
LogP3.91
Rot. Bonds5

About [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate

[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate (PubChem CID 142667392) has the molecular formula C14H15BrCl2O4 and a molecular weight of 398.08 g/mol. Its IUPAC name is [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate.

Molecular Properties

Compound Name[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
PubChem CID142667392
Molecular FormulaC14H15BrCl2O4
Molecular Weight398.08 g/mol
Exact Mass395.95
IUPAC Name[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
SMILESCCC(=O)OCC1COC(CBr)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C14H15BrCl2O4/c1-2-13(18)19-6-10-7-20-14(8-15,21-10)11-4-3-9(16)5-12(11)17/h3-5,10H,2,6-8H2,1H3
InChIKeyTYGCHYJFCWXGRN-UHFFFAOYSA-N
XLogP3.91
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.08
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
CID 11279723
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
(E)-[(2S,4S)-2-(bromomethyl)-2-(4-chloro-2-methylphenyl)-1,3-dioxolan-4-yl]methoxy-ethylidene-methyl-λ4-sulfane
CID 143933594
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methanamine
CID 142628137
1-[[(2S,4R)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70588683
bis[[3-[[(2S,4R)-4-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazol-1-ium-1-yl]methyl] propanedioate
CID 135273724

Frequently Asked Questions

What is the IUPAC name of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate?
The IUPAC name of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate (CID 142667392) is [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate.
What is the SMILES notation for [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate?
The canonical SMILES for [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate is CCC(=O)OCC1COC(CBr)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate?
The InChIKey is TYGCHYJFCWXGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrCl2O4/c1-2-13(18)19-6-10-7-20-14(8-15,21-10)11-4-3-9(16)5-12(11)17/h3-5,10H,2,6-8H2,1H3.
What are the key properties of [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate?
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate has a molecular weight of 398.08 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate is sourced from PubChem (CID 142667392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).