N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide

C22H18ClFN2O4 — CID 16962037

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-25(13-16-12-18(26(28)29)10-11-20(16)23)22(27)19-4-2-3-5-21(19)30-14-15-6-8-17(24)9-7-15/h2-12H,13-14H2,1H3
InChIKeyYRFJYMGDGBIOLJ-UHFFFAOYSA-N
MW428.85 g/mol
LogP5.24
Rot. Bonds7

About N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide

N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide (PubChem CID 16962037) has the molecular formula C22H18ClFN2O4 and a molecular weight of 428.85 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide
PubChem CID16962037
Molecular FormulaC22H18ClFN2O4
Molecular Weight428.85 g/mol
Exact Mass428.09
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccccc1OCc1ccc(F)cc1
InChIInChI=1S/C22H18ClFN2O4/c1-25(13-16-12-18(26(28)29)10-11-20(16)23)22(27)19-4-2-3-5-21(19)30-14-15-6-8-17(24)9-7-15/h2-12H,13-14H2,1H3
InChIKeyYRFJYMGDGBIOLJ-UHFFFAOYSA-N
XLogP5.24
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.85
LogP ≤ 55.24
H-Bond Donors ≤ 50
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'}

Analyze N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-chloro-5-nitrophenyl)methyl]-2,4-difluoro-N-methylbenzamide
CID 51298245
N-[(2-chloro-5-nitrophenyl)methyl]-2,4,5-trimethoxy-N-methylbenzamide
CID 71901006
N-[(2-chloro-5-nitrophenyl)methyl]-2-(2-methoxyethoxy)-N-methylpyridine-3-carboxamide
CID 47069912
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-[(2-chloro-5-nitrophenyl)methyl]-N,5-dimethylfuran-2-carboxamide
CID 51298848
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-dimethyl-3,5-dinitrobenzamide
CID 78825891
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
1-chloro-2-[(2-methylphenoxy)methyl]-4-nitrobenzene
CID 43169195
2-chloro-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-4-nitrobenzamide
CID 7936274
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-N-methyl-5-nitrobenzamide
CID 78801742
1-chloro-2-[(2,5-difluorophenoxy)methyl]-4-nitrobenzene
CID 63269550
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-2-propan-2-ylquinoline-4-carboxamide
CID 18132158

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide (CID 16962037) is N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1ccccc1OCc1ccc(F)cc1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide?
The InChIKey is YRFJYMGDGBIOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4/c1-25(13-16-12-18(26(28)29)10-11-20(16)23)22(27)19-4-2-3-5-21(19)30-14-15-6-8-17(24)9-7-15/h2-12H,13-14H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide?
N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide has a molecular weight of 428.85 g/mol, XLogP of 5.24, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-2-[(4-fluorophenyl)methoxy]-N-methylbenzamide is sourced from PubChem (CID 16962037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).