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

C16H19ClN2O2 — CID 11595348

IUPAC1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyPUVVRSXPYYFNAP-BBRMVZONSA-N
MW306.79 g/mol
LogP3.30
Rot. Bonds5

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

1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 11595348) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID11595348
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole
SMILESC[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16-/m0/s1
InChIKeyPUVVRSXPYYFNAP-BBRMVZONSA-N
XLogP3.30
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole (CID 11595348) is 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole is C[C@H]1CO[C@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is PUVVRSXPYYFNAP-BBRMVZONSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-13-10-20-16(21-13,11-19-9-8-18-12-19)7-6-14-2-4-15(17)5-3-14/h2-5,8-9,12-13H,6-7,10-11H2,1H3/t13-,16-/m0/s1.
What are the key properties of 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 306.79 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-methyl-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 11595348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).