4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide

C16H22F2N2O5 — CID 46516267

IUPAC4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)CCC(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H22F2N2O5/c1-9(2)5-6-10(3)19-15(21)11-7-13(24-4)14(25-16(17)18)8-12(11)20(22)23/h7-10,16H,5-6H2,1-4H3,(H,19,21)
InChIKeyHEGLHLYTBLZVBE-UHFFFAOYSA-N
MW360.36 g/mol
LogP3.76
Rot. Bonds9

About 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide

4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide (PubChem CID 46516267) has the molecular formula C16H22F2N2O5 and a molecular weight of 360.36 g/mol. Its IUPAC name is 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide.

Molecular Properties

Compound Name4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
PubChem CID46516267
Molecular FormulaC16H22F2N2O5
Molecular Weight360.36 g/mol
Exact Mass360.15
IUPAC Name4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide
SMILESCOc1cc(C(=O)NC(C)CCC(C)C)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C16H22F2N2O5/c1-9(2)5-6-10(3)19-15(21)11-7-13(24-4)14(25-16(17)18)8-12(11)20(22)23/h7-10,16H,5-6H2,1-4H3,(H,19,21)
InChIKeyHEGLHLYTBLZVBE-UHFFFAOYSA-N
XLogP3.76
TPSA90.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 53.76
H-Bond Donors ≤ 51
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

4,5-dimethoxy-N-[(2R)-6-methylheptan-2-yl]-2-nitrobenzamide
CID 7297448
(2R)-2-[[4-(difluoromethoxy)-5-methoxy-2-nitrobenzoyl]amino]-4-methylpentanoic acid
CID 119364709
4-(difluoromethoxy)-5-methoxy-N-[2-(2-methylpropanoylamino)ethyl]-2-nitrobenzamide
CID 24666454
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795
N-[(4-chlorophenyl)-phenylmethyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 46547937
N-[(3,3-difluorocyclopentyl)methyl]-4-(difluoromethoxy)-5-methoxy-2-nitrobenzamide
CID 119037234
4-(difluoromethoxy)-N-(2-hydroxyphenyl)-5-methoxy-2-nitrobenzamide
CID 17397142
4-(difluoromethoxy)-N'-[2-(4-fluorophenyl)acetyl]-5-methoxy-2-nitrobenzohydrazide
CID 34569772
4,5-dimethoxy-N-[2-(methylamino)propyl]-2-nitrobenzamide
CID 120833156
4-(difluoromethoxy)-5-methoxy-2-nitro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 42158088
N-[1-[2-(difluoromethoxy)phenyl]propyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55673054
4-(difluoromethoxy)-5-methoxy-N'-(2-naphthalen-2-yloxypropanoyl)-2-nitrobenzohydrazide
CID 46672369

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide?
The IUPAC name of 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide (CID 46516267) is 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide.
What is the SMILES notation for 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide?
The canonical SMILES for 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide is COc1cc(C(=O)NC(C)CCC(C)C)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide?
The InChIKey is HEGLHLYTBLZVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O5/c1-9(2)5-6-10(3)19-15(21)11-7-13(24-4)14(25-16(17)18)8-12(11)20(22)23/h7-10,16H,5-6H2,1-4H3,(H,19,21).
What are the key properties of 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide?
4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide has a molecular weight of 360.36 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-5-methoxy-N-(5-methylhexan-2-yl)-2-nitrobenzamide is sourced from PubChem (CID 46516267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).