(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol

C19H23NO4Se — CID 101335194

IUPAC(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol
SMILESC[C@H]([C@@H](O)COCc1ccccc1)[C@@H](C)[Se]c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23NO4Se/c1-14(18(21)13-24-12-16-8-4-3-5-9-16)15(2)25-19-11-7-6-10-17(19)20(22)23/h3-11,14-15,18,21H,12-13H2,1-2H3/t14-,15+,18-/m0/s1
InChIKeyHBHRDCSWIGBBDL-DAYGRLMNSA-N
MW408.36 g/mol
LogP2.95
Rot. Bonds9

About (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol

(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol (PubChem CID 101335194) has the molecular formula C19H23NO4Se and a molecular weight of 408.36 g/mol. Its IUPAC name is (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol.

Molecular Properties

Compound Name(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol
PubChem CID101335194
Molecular FormulaC19H23NO4Se
Molecular Weight408.36 g/mol
Exact Mass409.08
IUPAC Name(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol
SMILESC[C@H]([C@@H](O)COCc1ccccc1)[C@@H](C)[Se]c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H23NO4Se/c1-14(18(21)13-24-12-16-8-4-3-5-9-16)15(2)25-19-11-7-6-10-17(19)20(22)23/h3-11,14-15,18,21H,12-13H2,1-2H3/t14-,15+,18-/m0/s1
InChIKeyHBHRDCSWIGBBDL-DAYGRLMNSA-N
XLogP2.95
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxy-3-nitrophenyl)-2-phenylmethoxyethanamine
CID 11483480
[3-(2-nitrophenyl)-1-phenylmethoxybut-3-en-2-yl] acetate
CID 46895111
(2S,3R,4R)-3,5-dimethyl-1-phenylmethoxyhex-5-ene-2,4-diol
CID 13181765
(2R,3R,4R,5R)-1,6-bis(phenylmethoxy)hexane-2,3,4,5-tetrol
CID 10713667
(2S)-1-phenylmethoxypropan-2-ol;(2R)-1-phenylmethoxypropan-2-ol
CID 162240108
(2R,3R)-2-methyl-4-phenylmethoxybutane-1,3-diol
CID 13112308
(2R,3R,4R)-1,3-bis(phenylmethoxy)pentane-2,4-diol
CID 11067059
[(2S,3S)-3-hydroxy-1,4-bis(phenylmethoxy)butan-2-yl] acetate
CID 101029598
methyl (2R,3R)-3-hydroxy-2-methyl-4-phenylmethoxybutanoate
CID 11459047
3-hydroxy-2-methyl-1-phenyl-4-phenylmethoxybutan-1-one
CID 13378871
(2S,3R)-3-chloro-4,4-dimethyl-1-phenylmethoxypentan-2-ol
CID 134934585
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol?
The IUPAC name of (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol (CID 101335194) is (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol.
What is the SMILES notation for (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol?
The canonical SMILES for (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol is C[C@H]([C@@H](O)COCc1ccccc1)[C@@H](C)[Se]c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol?
The InChIKey is HBHRDCSWIGBBDL-DAYGRLMNSA-N. The full InChI is InChI=1S/C19H23NO4Se/c1-14(18(21)13-24-12-16-8-4-3-5-9-16)15(2)25-19-11-7-6-10-17(19)20(22)23/h3-11,14-15,18,21H,12-13H2,1-2H3/t14-,15+,18-/m0/s1.
What are the key properties of (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol?
(2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol has a molecular weight of 408.36 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-3-methyl-4-(2-nitrophenyl)selanyl-1-phenylmethoxypentan-2-ol is sourced from PubChem (CID 101335194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).