[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate

C18H15ClF3NO6 — CID 41229452

IUPAC[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H15ClF3NO6/c1-26-14-8-10(7-13(19)16(14)27-2)17(25)28-9-15(24)23-11-3-5-12(6-4-11)29-18(20,21)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyKAVQCCXDHZUWSU-UHFFFAOYSA-N
MW433.77 g/mol
LogP4.05
Rot. Bonds7

About [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate

[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 41229452) has the molecular formula C18H15ClF3NO6 and a molecular weight of 433.77 g/mol. Its IUPAC name is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID41229452
Molecular FormulaC18H15ClF3NO6
Molecular Weight433.77 g/mol
Exact Mass433.05
IUPAC Name[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(Cl)c1OC
InChIInChI=1S/C18H15ClF3NO6/c1-26-14-8-10(7-13(19)16(14)27-2)17(25)28-9-15(24)23-11-3-5-12(6-4-11)29-18(20,21)22/h3-8H,9H2,1-2H3,(H,23,24)
InChIKeyKAVQCCXDHZUWSU-UHFFFAOYSA-N
XLogP4.05
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681395
[2-(4-chloroanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2665383
[2-(4-carbamoylanilino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 2499683
[2-(4-methoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654496
[2-(4-ethoxyanilino)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654549
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3,4,5-trimethoxybenzoate
CID 8013526
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 16513388
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3,5-dimethylbenzoate
CID 8012367
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 4-chlorobenzoate
CID 2444631
[2-(4-methoxyanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110421
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253828
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 3-chloro-4,5-dimethoxybenzoate
CID 7681045

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate (CID 41229452) is [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(OC(F)(F)F)cc2)cc(Cl)c1OC.
What is the InChIKey of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is KAVQCCXDHZUWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3NO6/c1-26-14-8-10(7-13(19)16(14)27-2)17(25)28-9-15(24)23-11-3-5-12(6-4-11)29-18(20,21)22/h3-8H,9H2,1-2H3,(H,23,24).
What are the key properties of [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate?
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 433.77 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 41229452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).