[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate

C18H16BrClO4 — CID 143933599

IUPAC[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OCC1CO[C@](CBr)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C18H16BrClO4/c19-12-18(14-6-8-15(20)9-7-14)23-11-16(24-18)10-22-17(21)13-4-2-1-3-5-13/h1-9,16H,10-12H2/t16?,18-/m0/s1
InChIKeyNFCOZKIMZKSQOA-DAFXYXGESA-N
MW411.68 g/mol
LogP4.16
Rot. Bonds5

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

[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 143933599) has the molecular formula C18H16BrClO4 and a molecular weight of 411.68 g/mol. Its IUPAC name is [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID143933599
Molecular FormulaC18H16BrClO4
Molecular Weight411.68 g/mol
Exact Mass409.99
IUPAC Name[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OCC1CO[C@](CBr)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C18H16BrClO4/c19-12-18(14-6-8-15(20)9-7-14)23-11-16(24-18)10-22-17(21)13-4-2-1-3-5-13/h1-9,16H,10-12H2/t16?,18-/m0/s1
InChIKeyNFCOZKIMZKSQOA-DAFXYXGESA-N
XLogP4.16
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.68
LogP ≤ 54.16
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

[(4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 67001670
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
[(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,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 13263560
[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 20507973
[(2S,4S)-2-(4-bromophenyl)-2-(1,2,4-triazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
CID 18605079
[(2R,5S)-5-(benzoyloxymethyl)-1,4-dioxan-2-yl]methyl benzoate
CID 1040756
[5-(4-chlorophenyl)-6-oxo-2,3-dihydropyran-3-yl]methyl benzoate
CID 52942480
[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
CID 38988330
[(2R,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl carbamate
CID 38988329
(2-oxo-1,3-dioxolan-4-yl)methyl 4-chlorobenzoate
CID 132504313

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate (CID 143933599) is [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate is O=C(OCC1CO[C@](CBr)(c2ccc(Cl)cc2)O1)c1ccccc1.
What is the InChIKey of [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is NFCOZKIMZKSQOA-DAFXYXGESA-N. The full InChI is InChI=1S/C18H16BrClO4/c19-12-18(14-6-8-15(20)9-7-14)23-11-16(24-18)10-22-17(21)13-4-2-1-3-5-13/h1-9,16H,10-12H2/t16?,18-/m0/s1.
What are the key properties of [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate?
[(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 411.68 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 143933599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).