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

C21H19ClN2O4 — CID 15314297

IUPAC[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@H]1CO[C@](Cc2ncc[nH]2)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C21H19ClN2O4/c22-17-8-6-16(7-9-17)21(12-19-23-10-11-24-19)27-14-18(28-21)13-26-20(25)15-4-2-1-3-5-15/h1-11,18H,12-14H2,(H,23,24)/t18-,21-/m0/s1
InChIKeyDWEGANLZJKFXJN-RXVVDRJESA-N
MW398.85 g/mol
LogP3.73
Rot. Bonds6

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

[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate (PubChem CID 15314297) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
PubChem CID15314297
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate
SMILESO=C(OC[C@H]1CO[C@](Cc2ncc[nH]2)(c2ccc(Cl)cc2)O1)c1ccccc1
InChIInChI=1S/C21H19ClN2O4/c22-17-8-6-16(7-9-17)21(12-19-23-10-11-24-19)27-14-18(28-21)13-26-20(25)15-4-2-1-3-5-15/h1-11,18H,12-14H2,(H,23,24)/t18-,21-/m0/s1
InChIKeyDWEGANLZJKFXJN-RXVVDRJESA-N
XLogP3.73
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The IUPAC name of [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate (CID 15314297) is [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The canonical SMILES for [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate is O=C(OC[C@H]1CO[C@](Cc2ncc[nH]2)(c2ccc(Cl)cc2)O1)c1ccccc1.
What is the InChIKey of [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
The InChIKey is DWEGANLZJKFXJN-RXVVDRJESA-N. The full InChI is InChI=1S/C21H19ClN2O4/c22-17-8-6-16(7-9-17)21(12-19-23-10-11-24-19)27-14-18(28-21)13-26-20(25)15-4-2-1-3-5-15/h1-11,18H,12-14H2,(H,23,24)/t18-,21-/m0/s1.
What are the key properties of [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate?
[(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate has a molecular weight of 398.85 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-(4-chlorophenyl)-2-(1H-imidazol-2-ylmethyl)-1,3-dioxolan-4-yl]methyl benzoate is sourced from PubChem (CID 15314297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).