4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide

C19H20F2N2O5 — CID 32895805

IUPAC4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccc(C)cc2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H20F2N2O5/c1-11-5-6-13(12(2)7-11)10-22(3)18(24)14-8-16(27-4)17(28-19(20)21)9-15(14)23(25)26/h5-9,19H,10H2,1-4H3
InChIKeyPSJUPHKHEKVCOZ-UHFFFAOYSA-N
MW394.37 g/mol
LogP4.09
Rot. Bonds7

About 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide

4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide (PubChem CID 32895805) has the molecular formula C19H20F2N2O5 and a molecular weight of 394.37 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
PubChem CID32895805
Molecular FormulaC19H20F2N2O5
Molecular Weight394.37 g/mol
Exact Mass394.13
IUPAC Name4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide
SMILESCOc1cc(C(=O)N(C)Cc2ccc(C)cc2C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H20F2N2O5/c1-11-5-6-13(12(2)7-11)10-22(3)18(24)14-8-16(27-4)17(28-19(20)21)9-15(14)23(25)26/h5-9,19H,10H2,1-4H3
InChIKeyPSJUPHKHEKVCOZ-UHFFFAOYSA-N
XLogP4.09
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.37
LogP ≤ 54.09
H-Bond Donors ≤ 50
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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Related Compounds

4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitro-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
CID 24661002
N-[(2,4-dimethylphenyl)methyl]-4-methoxy-N-methyl-3-nitrobenzamide
CID 18117063
N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
CID 46418358
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 18118576
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4,5-dimethoxy-N-methyl-N-[2-(4-methylphenoxy)ethyl]-2-nitrobenzamide
CID 31641398
N-(2-hydroxyethyl)-4,5-dimethoxy-N-methyl-2-nitrobenzamide
CID 60652597
2-[(4,5-dimethoxy-2-nitrobenzoyl)-methylamino]acetic acid
CID 43234989
5-ethoxy-4-methoxy-N-methyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitrobenzamide
CID 51212673
N-[(2-chlorophenyl)methyl]-4-ethoxy-5-methoxy-N-methyl-2-nitrobenzamide
CID 35538420
4-(difluoromethoxy)-5-methoxy-2-nitro-N-prop-2-ynyl-N-(2,2,2-trifluoroethyl)benzamide
CID 86849761

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide?
The IUPAC name of 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide (CID 32895805) is 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide is COc1cc(C(=O)N(C)Cc2ccc(C)cc2C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide?
The InChIKey is PSJUPHKHEKVCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O5/c1-11-5-6-13(12(2)7-11)10-22(3)18(24)14-8-16(27-4)17(28-19(20)21)9-15(14)23(25)26/h5-9,19H,10H2,1-4H3.
What are the key properties of 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide?
4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide has a molecular weight of 394.37 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-[(2,4-dimethylphenyl)methyl]-5-methoxy-N-methyl-2-nitrobenzamide is sourced from PubChem (CID 32895805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).