ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate

C21H18F7NO5 — CID 122467349

IUPACethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cc(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(OC)cc1OC
InChIInChI=1S/C21H18F7NO5/c1-4-34-14(31)7-10-5-9(11(32-2)8-12(10)33-3)6-13(30)29-20-18(24)16(22)15(21(26,27)28)17(23)19(20)25/h5,8H,4,6-7H2,1-3H3,(H,29,30)
InChIKeyKRHKEXRTGXUUNM-UHFFFAOYSA-N
MW497.36 g/mol
LogP4.57
Rot. Bonds8

About ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate

ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate (PubChem CID 122467349) has the molecular formula C21H18F7NO5 and a molecular weight of 497.36 g/mol. Its IUPAC name is ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
PubChem CID122467349
Molecular FormulaC21H18F7NO5
Molecular Weight497.36 g/mol
Exact Mass497.11
IUPAC Nameethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
SMILESCCOC(=O)Cc1cc(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(OC)cc1OC
InChIInChI=1S/C21H18F7NO5/c1-4-34-14(31)7-10-5-9(11(32-2)8-12(10)33-3)6-13(30)29-20-18(24)16(22)15(21(26,27)28)17(23)19(20)25/h5,8H,4,6-7H2,1-3H3,(H,29,30)
InChIKeyKRHKEXRTGXUUNM-UHFFFAOYSA-N
XLogP4.57
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.36
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[4-fluoro-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate
CID 122467251
2-(3-bromo-5-methylphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetamide
CID 122443667
ethyl 2-(4,5-dichloro-2-methoxyphenyl)acetate
CID 82553976
1-methyl-3,5-bis(trifluoromethyl)benzene;N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]butanamide
CID 144913560
ethyl 2-[8-[[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]carbamoyl]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
CID 122467207
ethyl 2-(4-hydroxy-2-methoxyphenyl)acetate
CID 105463832
methyl 5-methyl-2-[4-methyl-3-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]benzoate
CID 122443673
ethyl 2-(5-methoxy-2-methyl-4-pyridinyl)acetate
CID 5314331
ethyl 2-(4-fluoro-5-methoxy-2-methylphenyl)acetate
CID 171008387
ethyl 2-(2-fluoro-5-methoxy-4-methylphenyl)acetate
CID 171008386
ethyl 2-[2-(bromomethyl)-5-fluoro-3-methoxyphenyl]acetate
CID 171017711
ethyl 2-[3-methyl-2-(trifluoromethyl)phenyl]acetate
CID 134633126

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate (CID 122467349) is ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate is CCOC(=O)Cc1cc(CC(=O)Nc2c(F)c(F)c(C(F)(F)F)c(F)c2F)c(OC)cc1OC.
What is the InChIKey of ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
The InChIKey is KRHKEXRTGXUUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F7NO5/c1-4-34-14(31)7-10-5-9(11(32-2)8-12(10)33-3)6-13(30)29-20-18(24)16(22)15(21(26,27)28)17(23)19(20)25/h5,8H,4,6-7H2,1-3H3,(H,29,30).
What are the key properties of ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate?
ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate has a molecular weight of 497.36 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dimethoxy-5-[2-oxo-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)anilino]ethyl]phenyl]acetate is sourced from PubChem (CID 122467349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).