N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

C21H24F2N2O7 — CID 55673054

IUPACN-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCCC(NC(=O)c1cc(OC)c(OCCOC)cc1[N+](=O)[O-])c1ccccc1OC(F)F
InChIInChI=1S/C21H24F2N2O7/c1-4-15(13-7-5-6-8-17(13)32-21(22)23)24-20(26)14-11-18(30-3)19(31-10-9-29-2)12-16(14)25(27)28/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,24,26)
InChIKeyOHLFKXHESPACJJ-UHFFFAOYSA-N
MW454.43 g/mol
LogP4.11
Rot. Bonds12

About N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide

N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (PubChem CID 55673054) has the molecular formula C21H24F2N2O7 and a molecular weight of 454.43 g/mol. Its IUPAC name is N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
PubChem CID55673054
Molecular FormulaC21H24F2N2O7
Molecular Weight454.43 g/mol
Exact Mass454.16
IUPAC NameN-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
SMILESCCC(NC(=O)c1cc(OC)c(OCCOC)cc1[N+](=O)[O-])c1ccccc1OC(F)F
InChIInChI=1S/C21H24F2N2O7/c1-4-15(13-7-5-6-8-17(13)32-21(22)23)24-20(26)14-11-18(30-3)19(31-10-9-29-2)12-16(14)25(27)28/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,24,26)
InChIKeyOHLFKXHESPACJJ-UHFFFAOYSA-N
XLogP4.11
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide 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-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 46664855
2-(2-methylphenoxy)ethyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 37228548
4-ethoxy-5-methoxy-2-nitro-N-(1-phenylethyl)benzamide
CID 51217068
5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-[1-(4-propan-2-ylphenyl)ethyl]benzamide
CID 46585062
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
CID 46516267
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 46547937
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
4-(difluoromethoxy)-N-[2-[1-[2-(difluoromethoxy)phenyl]propylamino]-2-oxoethyl]-3-methoxybenzamide
CID 55656144
N-[1-(4-ethylphenyl)-2-methylpropyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55466175
1-[5-methoxy-4-(2-methoxyethoxy)-2-nitrophenyl]ethanone
CID 10539898
5-methoxy-4-(2-methoxyethoxy)-N-[4-(2-methoxyphenoxy)phenyl]-2-nitrobenzamide
CID 24563404

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The IUPAC name of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide (CID 55673054) is N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide.
What is the SMILES notation for N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The canonical SMILES for N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is CCC(NC(=O)c1cc(OC)c(OCCOC)cc1[N+](=O)[O-])c1ccccc1OC(F)F.
What is the InChIKey of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
The InChIKey is OHLFKXHESPACJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N2O7/c1-4-15(13-7-5-6-8-17(13)32-21(22)23)24-20(26)14-11-18(30-3)19(31-10-9-29-2)12-16(14)25(27)28/h5-8,11-12,15,21H,4,9-10H2,1-3H3,(H,24,26).
What are the key properties of N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide?
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide has a molecular weight of 454.43 g/mol, XLogP of 4.11, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide is sourced from PubChem (CID 55673054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).