N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide

C16H15FN2O5 — CID 99576989

IUPACN-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide
SMILESCO[C@H](CNC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O5/c1-24-15(10-2-5-12(17)6-3-10)9-18-16(21)11-4-7-14(20)13(8-11)19(22)23/h2-8,15,20H,9H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyZGXGRHIJLQDSOP-OAHLLOKOSA-N
MW334.30 g/mol
LogP2.56
Rot. Bonds6

About N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide

N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide (PubChem CID 99576989) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide
PubChem CID99576989
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC NameN-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide
SMILESCO[C@H](CNC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1
InChIInChI=1S/C16H15FN2O5/c1-24-15(10-2-5-12(17)6-3-10)9-18-16(21)11-4-7-14(20)13(8-11)19(22)23/h2-8,15,20H,9H2,1H3,(H,18,21)/t15-/m1/s1
InChIKeyZGXGRHIJLQDSOP-OAHLLOKOSA-N
XLogP2.56
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.56
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide?
The IUPAC name of N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide (CID 99576989) is N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide is CO[C@H](CNC(=O)c1ccc(O)c([N+](=O)[O-])c1)c1ccc(F)cc1.
What is the InChIKey of N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide?
The InChIKey is ZGXGRHIJLQDSOP-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-24-15(10-2-5-12(17)6-3-10)9-18-16(21)11-4-7-14(20)13(8-11)19(22)23/h2-8,15,20H,9H2,1H3,(H,18,21)/t15-/m1/s1.
What are the key properties of N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide?
N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide has a molecular weight of 334.30 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-fluorophenyl)-2-methoxyethyl]-4-hydroxy-3-nitrobenzamide is sourced from PubChem (CID 99576989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).