[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate

C18H17ClO4 — CID 58526629

IUPAC[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@@H]1COC(CCl)(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C18H17ClO4/c19-13-18(15-9-5-2-6-10-15)22-12-16(23-18)11-21-17(20)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-,18?/m1/s1
InChIKeyBIUIRENTIGQJAH-PYUWXLGESA-N
MW332.78 g/mol
LogP3.35
Rot. Bonds5

About [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate

[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 58526629) has the molecular formula C18H17ClO4 and a molecular weight of 332.78 g/mol. Its IUPAC name is [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID58526629
Molecular FormulaC18H17ClO4
Molecular Weight332.78 g/mol
Exact Mass332.08
IUPAC Name[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@@H]1COC(CCl)(c2ccccc2)O1)c1ccccc1
InChIInChI=1S/C18H17ClO4/c19-13-18(15-9-5-2-6-10-15)22-12-16(23-18)11-21-17(20)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-,18?/m1/s1
InChIKeyBIUIRENTIGQJAH-PYUWXLGESA-N
XLogP3.35
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate 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

[(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
[(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
[(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
[(2S,4S)-2-(bromomethyl)-2-(4-chlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methoxybenzoate
CID 58526666
[2-(2-bromoethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-4-yl]methyl benzoate
CID 20507973
2-[3-(benzoyloxymethyl)-7,7,9,9-tetramethyl-1,4-dioxa-8-azaspiro[4.5]decan-8-yl]ethyl benzoate
CID 57119823
bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)-5-methoxyoxolan-2-yl]methyl benzoate
CID 67680903
[3-(benzoyloxymethyl)oxiran-2-yl]methyl benzoate
CID 85086924

Frequently Asked Questions

What is the IUPAC name of [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate (CID 58526629) is [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate is O=C(OC[C@@H]1COC(CCl)(c2ccccc2)O1)c1ccccc1.
What is the InChIKey of [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is BIUIRENTIGQJAH-PYUWXLGESA-N. The full InChI is InChI=1S/C18H17ClO4/c19-13-18(15-9-5-2-6-10-15)22-12-16(23-18)11-21-17(20)14-7-3-1-4-8-14/h1-10,16H,11-13H2/t16-,18?/m1/s1.
What are the key properties of [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate?
[(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 332.78 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-2-(chloromethyl)-2-phenyl-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 58526629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).