2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole

C21H21N3O3 — CID 91015398

IUPAC2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole
SMILESC[C@](Oc1ccc2c(c1[N+](=O)[O-])CCCC2)(c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C21H21N3O3/c1-21(20-22-13-14-23-20,16-8-3-2-4-9-16)27-18-12-11-15-7-5-6-10-17(15)19(18)24(25)26/h2-4,8-9,11-14H,5-7,10H2,1H3,(H,22,23)/t21-/m0/s1
InChIKeyFQGCQOFRGZDWNM-NRFANRHFSA-N
MW363.42 g/mol
LogP4.54
Rot. Bonds5

About 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole

2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole (PubChem CID 91015398) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole.

Molecular Properties

Compound Name2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole
PubChem CID91015398
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole
SMILESC[C@](Oc1ccc2c(c1[N+](=O)[O-])CCCC2)(c1ccccc1)c1ncc[nH]1
InChIInChI=1S/C21H21N3O3/c1-21(20-22-13-14-23-20,16-8-3-2-4-9-16)27-18-12-11-15-7-5-6-10-17(15)19(18)24(25)26/h2-4,8-9,11-14H,5-7,10H2,1H3,(H,22,23)/t21-/m0/s1
InChIKeyFQGCQOFRGZDWNM-NRFANRHFSA-N
XLogP4.54
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole?
The IUPAC name of 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole (CID 91015398) is 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole.
What is the SMILES notation for 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole?
The canonical SMILES for 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole is C[C@](Oc1ccc2c(c1[N+](=O)[O-])CCCC2)(c1ccccc1)c1ncc[nH]1.
What is the InChIKey of 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole?
The InChIKey is FQGCQOFRGZDWNM-NRFANRHFSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-21(20-22-13-14-23-20,16-8-3-2-4-9-16)27-18-12-11-15-7-5-6-10-17(15)19(18)24(25)26/h2-4,8-9,11-14H,5-7,10H2,1H3,(H,22,23)/t21-/m0/s1.
What are the key properties of 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole?
2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole has a molecular weight of 363.42 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[(1-nitro-5,6,7,8-tetrahydronaphthalen-2-yl)oxy]-1-phenylethyl]-1H-imidazole is sourced from PubChem (CID 91015398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).