[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

C18H13F5N2O7 — CID 46676058

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H13F5N2O7/c1-30-13-6-11(12(25(28)29)7-14(13)32-17(19)20)16(27)31-8-15(26)24-10-4-2-3-9(5-10)18(21,22)23/h2-7,17H,8H2,1H3,(H,24,26)
InChIKeyFJHOUZSXVMPCRH-UHFFFAOYSA-N
MW464.30 g/mol
LogP4.02
Rot. Bonds8

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (PubChem CID 46676058) has the molecular formula C18H13F5N2O7 and a molecular weight of 464.30 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
PubChem CID46676058
Molecular FormulaC18H13F5N2O7
Molecular Weight464.30 g/mol
Exact Mass464.06
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C18H13F5N2O7/c1-30-13-6-11(12(25(28)29)7-14(13)32-17(19)20)16(27)31-8-15(26)24-10-4-2-3-9(5-10)18(21,22)23/h2-7,17H,8H2,1H3,(H,24,26)
InChIKeyFJHOUZSXVMPCRH-UHFFFAOYSA-N
XLogP4.02
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.30
LogP ≤ 54.02
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

[2-(4-methoxyanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407102
[3-(trifluoromethyl)phenyl]methyl 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676106
[2-(2,6-dichloroanilino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46676097
[2-(naphthalen-1-ylamino)-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 46675924
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407382
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407219
[2-(3-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate
CID 41407103
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate (CID 46676058) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)Nc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
The InChIKey is FJHOUZSXVMPCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F5N2O7/c1-30-13-6-11(12(25(28)29)7-14(13)32-17(19)20)16(27)31-8-15(26)24-10-4-2-3-9(5-10)18(21,22)23/h2-7,17H,8H2,1H3,(H,24,26).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate has a molecular weight of 464.30 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethoxy)-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 46676058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).