[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate

C19H18BrClO5 — CID 58526666

IUPAC[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H]2CO[C@@](CBr)(c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C19H18BrClO5/c1-23-16-8-2-13(3-9-16)18(22)24-10-17-11-25-19(12-20,26-17)14-4-6-15(21)7-5-14/h2-9,17H,10-12H2,1H3/t17-,19-/m1/s1
InChIKeyWOFAFQWHAPZRQD-IEBWSBKVSA-N
MW441.71 g/mol
LogP4.17
Rot. Bonds6

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

[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate (PubChem CID 58526666) has the molecular formula C19H18BrClO5 and a molecular weight of 441.71 g/mol. Its IUPAC name is [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate.

Molecular Properties

Compound Name[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
PubChem CID58526666
Molecular FormulaC19H18BrClO5
Molecular Weight441.71 g/mol
Exact Mass440.00
IUPAC Name[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@@H]2CO[C@@](CBr)(c3ccc(Cl)cc3)O2)cc1
InChIInChI=1S/C19H18BrClO5/c1-23-16-8-2-13(3-9-16)18(22)24-10-17-11-25-19(12-20,26-17)14-4-6-15(21)7-5-14/h2-9,17H,10-12H2,1H3/t17-,19-/m1/s1
InChIKeyWOFAFQWHAPZRQD-IEBWSBKVSA-N
XLogP4.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.71
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
[(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-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
CID 142667392
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
(4-chlorophenyl)sulfanylmethyl 4-methoxybenzoate
CID 134113998
1-[4-[[2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy]phenyl]ethanone
CID 21318640
[(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-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 20507973

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate?
The IUPAC name of [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate (CID 58526666) is [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate.
What is the SMILES notation for [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate?
The canonical SMILES for [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate is COc1ccc(C(=O)OC[C@@H]2CO[C@@](CBr)(c3ccc(Cl)cc3)O2)cc1.
What is the InChIKey of [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate?
The InChIKey is WOFAFQWHAPZRQD-IEBWSBKVSA-N. The full InChI is InChI=1S/C19H18BrClO5/c1-23-16-8-2-13(3-9-16)18(22)24-10-17-11-25-19(12-20,26-17)14-4-6-15(21)7-5-14/h2-9,17H,10-12H2,1H3/t17-,19-/m1/s1.
What are the key properties of [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate?
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate has a molecular weight of 441.71 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate is sourced from PubChem (CID 58526666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).