1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

C17H21ClN2O3 — CID 44565256

IUPAC1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C17H21ClN2O3/c1-21-10-16-11-22-17(23-16,12-20-9-8-19-13-20)7-6-14-2-4-15(18)5-3-14/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t16-,17-/m1/s1
InChIKeyOLJTYVFGXFIURW-IAGOWNOFSA-N
MW336.82 g/mol
LogP2.93
Rot. Bonds7

About 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 44565256) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID44565256
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESCOC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C17H21ClN2O3/c1-21-10-16-11-22-17(23-16,12-20-9-8-19-13-20)7-6-14-2-4-15(18)5-3-14/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t16-,17-/m1/s1
InChIKeyOLJTYVFGXFIURW-IAGOWNOFSA-N
XLogP2.93
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 44565256) is 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is COC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is OLJTYVFGXFIURW-IAGOWNOFSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-21-10-16-11-22-17(23-16,12-20-9-8-19-13-20)7-6-14-2-4-15(18)5-3-14/h2-5,8-9,13,16H,6-7,10-12H2,1H3/t16-,17-/m1/s1.
What are the key properties of 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 336.82 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-2-[2-(4-chlorophenyl)ethyl]-4-(methoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 44565256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).