[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

C18H15ClF3NO5 — CID 41173659

IUPAC[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(OC)cc1Cl
InChIInChI=1S/C18H15ClF3NO5/c1-26-14-8-13(15(27-2)7-12(14)19)23-16(24)9-28-17(25)10-4-3-5-11(6-10)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyFYWJUFRDACSDCO-UHFFFAOYSA-N
MW417.77 g/mol
LogP4.17
Rot. Bonds6

About [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate

[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (PubChem CID 41173659) has the molecular formula C18H15ClF3NO5 and a molecular weight of 417.77 g/mol. Its IUPAC name is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
PubChem CID41173659
Molecular FormulaC18H15ClF3NO5
Molecular Weight417.77 g/mol
Exact Mass417.06
IUPAC Name[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
SMILESCOc1cc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(OC)cc1Cl
InChIInChI=1S/C18H15ClF3NO5/c1-26-14-8-13(15(27-2)7-12(14)19)23-16(24)9-28-17(25)10-4-3-5-11(6-10)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyFYWJUFRDACSDCO-UHFFFAOYSA-N
XLogP4.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.77
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-O-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 1-O-methyl benzene-1,3-dicarboxylate
CID 46860657
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-hydroxy-4-methylbenzoate
CID 42089866
[2-(5-chloro-2,4-dimethoxyanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 41161591
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] 3-(trifluoromethyl)benzoate
CID 7860144
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2636872
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 3-(trifluoromethyl)benzoate
CID 7506590
[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2344672
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414
[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504270
[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-[2-(cyclopropylcarbamoyl)anilino]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7838966

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The IUPAC name of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate (CID 41173659) is [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate.
What is the SMILES notation for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The canonical SMILES for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is COc1cc(NC(=O)COC(=O)c2cccc(C(F)(F)F)c2)c(OC)cc1Cl.
What is the InChIKey of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
The InChIKey is FYWJUFRDACSDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO5/c1-26-14-8-13(15(27-2)7-12(14)19)23-16(24)9-28-17(25)10-4-3-5-11(6-10)18(20,21)22/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate?
[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate has a molecular weight of 417.77 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 41173659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).