N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide

C22H19FN2O4 — CID 18551366

IUPACN-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O4/c1-15(17-10-12-18(23)13-11-17)24-22(26)19-8-5-9-20(25(27)28)21(19)29-14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,26)
InChIKeyNKOGDJUEWWJZDN-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.80
Rot. Bonds7

About N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide

N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide (PubChem CID 18551366) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide
PubChem CID18551366
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1OCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C22H19FN2O4/c1-15(17-10-12-18(23)13-11-17)24-22(26)19-8-5-9-20(25(27)28)21(19)29-14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,26)
InChIKeyNKOGDJUEWWJZDN-UHFFFAOYSA-N
XLogP4.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide (CID 18551366) is N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide is CC(NC(=O)c1cccc([N+](=O)[O-])c1OCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide?
The InChIKey is NKOGDJUEWWJZDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-15(17-10-12-18(23)13-11-17)24-22(26)19-8-5-9-20(25(27)28)21(19)29-14-16-6-3-2-4-7-16/h2-13,15H,14H2,1H3,(H,24,26).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide?
N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide has a molecular weight of 394.40 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-3-nitro-2-phenylmethoxybenzamide is sourced from PubChem (CID 18551366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).