N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide

C21H17FN2O5 — CID 139213686

IUPACN-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C21H17FN2O5/c1-28-19-11-17(21(25)23-16-9-7-15(22)8-10-16)18(24(26)27)12-20(19)29-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,25)
InChIKeyGABDDDGISVSBNA-UHFFFAOYSA-N
MW396.37 g/mol
LogP4.57
Rot. Bonds7

About N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide

N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide (PubChem CID 139213686) has the molecular formula C21H17FN2O5 and a molecular weight of 396.37 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
PubChem CID139213686
Molecular FormulaC21H17FN2O5
Molecular Weight396.37 g/mol
Exact Mass396.11
IUPAC NameN-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])cc1OCc1ccccc1
InChIInChI=1S/C21H17FN2O5/c1-28-19-11-17(21(25)23-16-9-7-15(22)8-10-16)18(24(26)27)12-20(19)29-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,25)
InChIKeyGABDDDGISVSBNA-UHFFFAOYSA-N
XLogP4.57
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
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-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
The IUPAC name of N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide (CID 139213686) is N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
The canonical SMILES for N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide is COc1cc(C(=O)Nc2ccc(F)cc2)c([N+](=O)[O-])cc1OCc1ccccc1.
What is the InChIKey of N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
The InChIKey is GABDDDGISVSBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O5/c1-28-19-11-17(21(25)23-16-9-7-15(22)8-10-16)18(24(26)27)12-20(19)29-13-14-5-3-2-4-6-14/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide?
N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide has a molecular weight of 396.37 g/mol, XLogP of 4.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-methoxy-2-nitro-4-phenylmethoxybenzamide is sourced from PubChem (CID 139213686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).