[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

C19H15F5N2O7 — CID 25463185

IUPAC[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESCOc1cc(COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F5N2O7/c1-31-14-6-11(13(26(29)30)7-15(14)33-18(20)21)9-32-16(27)8-25-17(28)10-2-4-12(5-3-10)19(22,23)24/h2-7,18H,8-9H2,1H3,(H,25,28)
InChIKeyKOBLWXSNYBSKNZ-UHFFFAOYSA-N
MW478.33 g/mol
LogP3.70
Rot. Bonds9

About [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate

[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (PubChem CID 25463185) has the molecular formula C19H15F5N2O7 and a molecular weight of 478.33 g/mol. Its IUPAC name is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.

Molecular Properties

Compound Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
PubChem CID25463185
Molecular FormulaC19H15F5N2O7
Molecular Weight478.33 g/mol
Exact Mass478.08
IUPAC Name[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
SMILESCOc1cc(COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C19H15F5N2O7/c1-31-14-6-11(13(26(29)30)7-15(14)33-18(20)21)9-32-16(27)8-25-17(28)10-2-4-12(5-3-10)19(22,23)24/h2-7,18H,8-9H2,1H3,(H,25,28)
InChIKeyKOBLWXSNYBSKNZ-UHFFFAOYSA-N
XLogP3.70
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.33
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-2-nitrophenyl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55459297
(5-acetyl-2-methoxyphenyl)methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
CID 40582967
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-(4-chlorophenoxy)acetate
CID 24557238
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-(furan-2-carbonylamino)butanoate
CID 55458548
(4,5-dimethoxy-2-nitrophenyl)methyl methyl carbonate
CID 163219715
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-chloroquinoline-6-carboxylate
CID 55999576
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 24557411
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
bis((4,5-dimethoxy-2-nitrophenyl)methyl propanoate);methane
CID 160819658
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 4-chloro-3-(dimethylsulfamoyl)benzoate
CID 55459171
(4-chlorophenyl)methyl 2-[[4-(difluoromethoxy)-3-methoxybenzoyl]amino]acetate
CID 7580674
4-(difluoromethoxy)-N-[2-(dimethylamino)-2-oxoethyl]-5-methoxy-2-nitrobenzamide
CID 24654795

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The IUPAC name of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate (CID 25463185) is [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate.
What is the SMILES notation for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The canonical SMILES for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is COc1cc(COC(=O)CNC(=O)c2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
The InChIKey is KOBLWXSNYBSKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F5N2O7/c1-31-14-6-11(13(26(29)30)7-15(14)33-18(20)21)9-32-16(27)8-25-17(28)10-2-4-12(5-3-10)19(22,23)24/h2-7,18H,8-9H2,1H3,(H,25,28).
What are the key properties of [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate?
[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate has a molecular weight of 478.33 g/mol, XLogP of 3.70, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate is sourced from PubChem (CID 25463185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).