methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate

C17H13F3N2O6 — CID 41369481

IUPACmethyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2OCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13F3N2O6/c1-27-16(24)11-6-10(7-12(8-11)22(25)26)15(23)21-13-4-2-3-5-14(13)28-9-17(18,19)20/h2-8H,9H2,1H3,(H,21,23)
InChIKeyMAUGYHMDYMOUGQ-UHFFFAOYSA-N
MW398.29 g/mol
LogP3.57
Rot. Bonds6

About methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate

methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate (PubChem CID 41369481) has the molecular formula C17H13F3N2O6 and a molecular weight of 398.29 g/mol. Its IUPAC name is methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate
PubChem CID41369481
Molecular FormulaC17H13F3N2O6
Molecular Weight398.29 g/mol
Exact Mass398.07
IUPAC Namemethyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate
SMILESCOC(=O)c1cc(C(=O)Nc2ccccc2OCC(F)(F)F)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H13F3N2O6/c1-27-16(24)11-6-10(7-12(8-11)22(25)26)15(23)21-13-4-2-3-5-14(13)28-9-17(18,19)20/h2-8H,9H2,1H3,(H,21,23)
InChIKeyMAUGYHMDYMOUGQ-UHFFFAOYSA-N
XLogP3.57
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.29
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 3-[(2-chlorophenyl)carbamoyl]-5-nitrobenzoate
CID 690578
methyl 3-nitro-5-[(2-phenylphenyl)carbamoyl]benzoate
CID 26727539
3-bromo-4-methoxy-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 41369739
N-[[2-(2-methylpropoxy)phenyl]carbamothioyl]-3,5-dinitrobenzamide
CID 17074345
methyl 3-[(2,4-dimethylphenyl)carbamoyl]-5-nitrobenzoate
CID 869200
ethane;methyl 3-[(3-hydroxy-2-pyridinyl)carbamoyl]-5-nitrobenzoate
CID 143408545
methyl 3-[(5-chloro-2-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 1279641
1-N,3-N-bis(2-fluorophenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 2873591
methyl 3-[(2-hydroxy-4-methylphenyl)carbamoyl]-5-nitrobenzoate
CID 9495576
methyl 3-[(3-methoxyphenyl)carbamoyl]-5-nitrobenzoate
CID 743798
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]-5-nitrobenzoyl]amino]benzoate
CID 3383146
methyl 3-nitro-5-[(2-pyrazol-1-yl-3-pyridinyl)carbamoyl]benzoate
CID 30887094

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate?
The IUPAC name of methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate (CID 41369481) is methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate.
What is the SMILES notation for methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate?
The canonical SMILES for methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate is COC(=O)c1cc(C(=O)Nc2ccccc2OCC(F)(F)F)cc([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate?
The InChIKey is MAUGYHMDYMOUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O6/c1-27-16(24)11-6-10(7-12(8-11)22(25)26)15(23)21-13-4-2-3-5-14(13)28-9-17(18,19)20/h2-8H,9H2,1H3,(H,21,23).
What are the key properties of methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate?
methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate has a molecular weight of 398.29 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-5-[[2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]benzoate is sourced from PubChem (CID 41369481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).