[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate

C21H22BrClO4 — CID 20507973

IUPAC[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OCC1COC(CCBr)(CCc2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C21H22BrClO4/c22-13-12-21(11-10-16-6-8-18(23)9-7-16)26-15-19(27-21)14-25-20(24)17-4-2-1-3-5-17/h1-9,19H,10-15H2
InChIKeyKABVKPJMWHKPSB-UHFFFAOYSA-N
MW453.76 g/mol
LogP5.03
Rot. Bonds8

About [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate

[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 20507973) has the molecular formula C21H22BrClO4 and a molecular weight of 453.76 g/mol. Its IUPAC name is [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID20507973
Molecular FormulaC21H22BrClO4
Molecular Weight453.76 g/mol
Exact Mass452.04
IUPAC Name[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OCC1COC(CCBr)(CCc2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C21H22BrClO4/c22-13-12-21(11-10-16-6-8-18(23)9-7-16)26-15-19(27-21)14-25-20(24)17-4-2-1-3-5-17/h1-9,19H,10-15H2
InChIKeyKABVKPJMWHKPSB-UHFFFAOYSA-N
XLogP5.03
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.76
LogP ≤ 55.03
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

[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 143933599
[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(2R,4R)-2-(bromomethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methanol
CID 54162215
[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
CID 58526629
[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 15314297
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313
(5-bromo-4-fluoro-4-methyloxolan-2-yl)methyl benzoate
CID 123592452
[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate
CID 52942480
(8b-hydroxy-1,2,3a,4-tetrahydrofuro[2,3-b]indol-2-yl)methyl benzoate
CID 78053789

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate (CID 20507973) is [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate is O=C(OCC1COC(CCBr)(CCc2ccc(Cl)cc2)O1)c1ccccc1.
What is the InChIKey of [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is KABVKPJMWHKPSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrClO4/c22-13-12-21(11-10-16-6-8-18(23)9-7-16)26-15-19(27-21)14-25-20(24)17-4-2-1-3-5-17/h1-9,19H,10-15H2.
What are the key properties of [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate?
[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 453.76 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 20507973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).