1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole

C21H23N3O3 — CID 91469636

IUPAC1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole
SMILESCC(C)(C)[C@H](COc1ccc(-n2ccnc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)20(16-5-4-6-18(13-16)24(25)26)14-27-19-9-7-17(8-10-19)23-12-11-22-15-23/h4-13,15,20H,14H2,1-3H3/t20-/m1/s1
InChIKeyQMQORCIYNATLDN-HXUWFJFHSA-N
MW365.43 g/mol
LogP4.99
Rot. Bonds6

About 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole

1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole (PubChem CID 91469636) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole.

Molecular Properties

Compound Name1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole
PubChem CID91469636
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole
SMILESCC(C)(C)[C@H](COc1ccc(-n2ccnc2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)20(16-5-4-6-18(13-16)24(25)26)14-27-19-9-7-17(8-10-19)23-12-11-22-15-23/h4-13,15,20H,14H2,1-3H3/t20-/m1/s1
InChIKeyQMQORCIYNATLDN-HXUWFJFHSA-N
XLogP4.99
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007
1-(4-imidazol-1-ylphenoxy)-2-methylpropan-2-amine;dihydrochloride
CID 67689860
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 7306030
(4-imidazol-1-ylphenyl) (2S)-2-methoxypropane-1-sulfonate
CID 99837565
4-imidazol-1-yl-3-nitro-N-[1-(3-nitrophenyl)ethyl]benzamide
CID 55877741
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
(R)-(4-ethoxyphenyl)-(3-nitrophenyl)methanol
CID 100803960
(4-ethoxyphenyl)-(3-nitrophenyl)methanamine
CID 70193824
3-imidazol-1-yl-6-(3-nitrophenoxy)pyridazine
CID 19095563
5-(4-imidazol-1-ylphenyl)-N-(3-nitrophenyl)-1,3,4-oxadiazol-2-amine
CID 110456352
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 40663817
2-(4-tert-butylphenoxy)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 25352795

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole?
The IUPAC name of 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole (CID 91469636) is 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole.
What is the SMILES notation for 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole?
The canonical SMILES for 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole is CC(C)(C)[C@H](COc1ccc(-n2ccnc2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole?
The InChIKey is QMQORCIYNATLDN-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2,3)20(16-5-4-6-18(13-16)24(25)26)14-27-19-9-7-17(8-10-19)23-12-11-22-15-23/h4-13,15,20H,14H2,1-3H3/t20-/m1/s1.
What are the key properties of 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole?
1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole has a molecular weight of 365.43 g/mol, XLogP of 4.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-3,3-dimethyl-2-(3-nitrophenyl)butoxy]phenyl]imidazole is sourced from PubChem (CID 91469636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).