N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide

C23H21FN2O3 — CID 16960203

IUPACN-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide
SMILESCCc1ccc(C(NC(=O)c2cccc([N+](=O)[O-])c2C)c2cccc(F)c2)cc1
InChIInChI=1S/C23H21FN2O3/c1-3-16-10-12-17(13-11-16)22(18-6-4-7-19(24)14-18)25-23(27)20-8-5-9-21(15(20)2)26(28)29/h4-14,22H,3H2,1-2H3,(H,25,27)
InChIKeyXTEZKRSQORZFFA-UHFFFAOYSA-N
MW392.43 g/mol
LogP5.12
Rot. Bonds6

About N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide

N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide (PubChem CID 16960203) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide
PubChem CID16960203
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC NameN-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide
SMILESCCc1ccc(C(NC(=O)c2cccc([N+](=O)[O-])c2C)c2cccc(F)c2)cc1
InChIInChI=1S/C23H21FN2O3/c1-3-16-10-12-17(13-11-16)22(18-6-4-7-19(24)14-18)25-23(27)20-8-5-9-21(15(20)2)26(28)29/h4-14,22H,3H2,1-2H3,(H,25,27)
InChIKeyXTEZKRSQORZFFA-UHFFFAOYSA-N
XLogP5.12
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.43
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(2S,4R)-4-(4-fluorophenyl)-4-hydroxybutan-2-yl]-2-methyl-3-nitrobenzamide
CID 129381989
2-methyl-3-nitro-N-[(2S)-pentan-2-yl]benzamide
CID 879627
2-methyl-N-[(1R)-1-(4-methylsulfonylphenyl)propyl]-3-nitrobenzamide
CID 99995319
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 16600799
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitrobenzamide
CID 94843369
N-[1-(4-methoxyphenyl)propyl]-2-methyl-3-nitrobenzamide
CID 43886215
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
3-(4-chlorophenyl)-3-[(2-methyl-3-nitrobenzoyl)amino]propanoic acid
CID 4259118
1-ethyl-3-[(R)-(4-ethylphenyl)-(3-fluorophenyl)methyl]thiourea
CID 9098097
N-[1-(3-fluorophenyl)propyl]-2-methyl-3-nitroaniline
CID 114871287
(4-propan-2-ylphenyl)methyl 2-methyl-3-nitrobenzoate
CID 7795079

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide (CID 16960203) is N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide is CCc1ccc(C(NC(=O)c2cccc([N+](=O)[O-])c2C)c2cccc(F)c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide?
The InChIKey is XTEZKRSQORZFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-3-16-10-12-17(13-11-16)22(18-6-4-7-19(24)14-18)25-23(27)20-8-5-9-21(15(20)2)26(28)29/h4-14,22H,3H2,1-2H3,(H,25,27).
What are the key properties of N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide?
N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide has a molecular weight of 392.43 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)-(3-fluorophenyl)methyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 16960203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).