N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide

C17H17FN2O5 — CID 95233211

IUPACN-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@@H](O)COc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN2O5/c1-11-8-12(2-7-16(11)20(23)24)17(22)19-9-14(21)10-25-15-5-3-13(18)4-6-15/h2-8,14,21H,9-10H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyXFHSXBSHQJWNHT-CQSZACIVSA-N
MW348.33 g/mol
LogP2.21
Rot. Bonds7

About N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide

N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide (PubChem CID 95233211) has the molecular formula C17H17FN2O5 and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
PubChem CID95233211
Molecular FormulaC17H17FN2O5
Molecular Weight348.33 g/mol
Exact Mass348.11
IUPAC NameN-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)NC[C@@H](O)COc2ccc(F)cc2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H17FN2O5/c1-11-8-12(2-7-16(11)20(23)24)17(22)19-9-14(21)10-25-15-5-3-13(18)4-6-15/h2-8,14,21H,9-10H2,1H3,(H,19,22)/t14-/m1/s1
InChIKeyXFHSXBSHQJWNHT-CQSZACIVSA-N
XLogP2.21
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 52.21
H-Bond Donors ≤ 52
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

N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-4-methyl-3-nitrobenzamide
CID 94819249
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-methyl-4-nitrobenzamide
CID 60583664
N-[2-hydroxy-3-(4-nitrophenoxy)propyl]-3,4-dimethylbenzamide
CID 47077336
3-fluoro-N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-methylbenzamide
CID 111477313
N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-methyl-4-nitrobenzamide
CID 41453630
N-[(2S)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide
CID 83030965
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-5-methylpyridine-3-carboxamide
CID 111477320
N-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3H-benzimidazole-5-carboxamide
CID 111110998
N-[2-hydroxy-3-(2-methoxyphenoxy)propyl]-4-methyl-3-nitrobenzamide
CID 3885811
N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]-4-nitrobenzamide
CID 889930
3-(dimethylamino)-N-[(2S)-3-(4-fluorophenoxy)-2-hydroxypropyl]benzamide
CID 95180097
3-methyl-N-[2-(methylamino)propyl]-4-nitrobenzamide
CID 120832355

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide (CID 95233211) is N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)NC[C@@H](O)COc2ccc(F)cc2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide?
The InChIKey is XFHSXBSHQJWNHT-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17FN2O5/c1-11-8-12(2-7-16(11)20(23)24)17(22)19-9-14(21)10-25-15-5-3-13(18)4-6-15/h2-8,14,21H,9-10H2,1H3,(H,19,22)/t14-/m1/s1.
What are the key properties of N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide?
N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide has a molecular weight of 348.33 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 95233211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).