(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol

C20H21N3O4 — CID 51940184

IUPAC(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ccccc1[C@@H](OC[C@H](O)Cn1cnc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-15-7-5-6-10-18(15)20(16-8-3-2-4-9-16)27-13-17(24)11-22-12-19(21-14-22)23(25)26/h2-10,12,14,17,20,24H,11,13H2,1H3/t17-,20+/m1/s1
InChIKeyKLMILASXEVQBTR-XLIONFOSSA-N
MW367.41 g/mol
LogP3.27
Rot. Bonds8

About (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol

(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol (PubChem CID 51940184) has the molecular formula C20H21N3O4 and a molecular weight of 367.41 g/mol. Its IUPAC name is (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
PubChem CID51940184
Molecular FormulaC20H21N3O4
Molecular Weight367.41 g/mol
Exact Mass367.15
IUPAC Name(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol
SMILESCc1ccccc1[C@@H](OC[C@H](O)Cn1cnc([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C20H21N3O4/c1-15-7-5-6-10-18(15)20(16-8-3-2-4-9-16)27-13-17(24)11-22-12-19(21-14-22)23(25)26/h2-10,12,14,17,20,24H,11,13H2,1H3/t17-,20+/m1/s1
InChIKeyKLMILASXEVQBTR-XLIONFOSSA-N
XLogP3.27
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2S)-1-(benzimidazol-1-yl)-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 51545092
2-[(2S)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]isoindole-1,3-dione
CID 31563617
1-(3,5-dimethylphenoxy)-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110888388
1-naphthalen-1-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 42948829
1-naphthalen-2-yloxy-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 110885570
1-chloro-3-(4-nitroimidazol-1-yl)propan-2-ol
CID 112560100
(2R)-1-[2-(hydroxymethyl)benzimidazol-1-yl]-3-[(S)-(2-methylphenyl)-phenylmethoxy]propan-2-ol
CID 31062141
5,5-diethyl-3-[(2R)-2-hydroxy-3-[(S)-(2-methylphenyl)-phenylmethoxy]propyl]imidazolidine-2,4-dione
CID 31571826
1-(4-nitroimidazol-1-yl)-3-(propan-2-ylamino)propan-2-ol
CID 43166023
ethyl 2-(2-methylphenyl)-2-(4-nitroimidazol-1-yl)acetate
CID 20711237
(2S)-1-(4-nitroimidazol-1-yl)-3-[2-(trifluoromethyl)phenyl]propan-2-ol
CID 97239732
2-[(2R)-2-hydroxy-3-[(R)-(2-methylphenyl)-phenylmethoxy]propyl]-2-azaspiro[4.4]nonane-1,3-dione
CID 31579899

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol (CID 51940184) is (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol is Cc1ccccc1[C@@H](OC[C@H](O)Cn1cnc([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol?
The InChIKey is KLMILASXEVQBTR-XLIONFOSSA-N. The full InChI is InChI=1S/C20H21N3O4/c1-15-7-5-6-10-18(15)20(16-8-3-2-4-9-16)27-13-17(24)11-22-12-19(21-14-22)23(25)26/h2-10,12,14,17,20,24H,11,13H2,1H3/t17-,20+/m1/s1.
What are the key properties of (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol?
(2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol has a molecular weight of 367.41 g/mol, XLogP of 3.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(S)-(2-methylphenyl)-phenylmethoxy]-3-(4-nitroimidazol-1-yl)propan-2-ol is sourced from PubChem (CID 51940184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).