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

C21H19ClN2O4 — CID 13263560

IUPAC[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C21H19ClN2O4/c22-18-8-6-17(7-9-18)21(14-24-11-10-23-15-24)27-13-19(28-21)12-26-20(25)16-4-2-1-3-5-16/h1-11,15,19H,12-14H2/t19-,21+/m1/s1
InChIKeyOIJDSOMNILOOMG-CTNGQTDRSA-N
MW398.85 g/mol
LogP3.66
Rot. Bonds6

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

[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 13263560) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID13263560
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C21H19ClN2O4/c22-18-8-6-17(7-9-18)21(14-24-11-10-23-15-24)27-13-19(28-21)12-26-20(25)16-4-2-1-3-5-16/h1-11,15,19H,12-14H2/t19-,21+/m1/s1
InChIKeyOIJDSOMNILOOMG-CTNGQTDRSA-N
XLogP3.66
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate (CID 13263560) is [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate is O=C(OC[C@@H]1CO[C@](Cn2ccnc2)(c2ccc(Cl)cc2)O1)c1ccccc1.
What is the InChIKey of [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is OIJDSOMNILOOMG-CTNGQTDRSA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-18-8-6-17(7-9-18)21(14-24-11-10-23-15-24)27-13-19(28-21)12-26-20(25)16-4-2-1-3-5-16/h1-11,15,19H,12-14H2/t19-,21+/m1/s1.
What are the key properties of [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
[(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 398.85 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-(4-chlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 13263560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).