[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

C23H18ClF3N2O7 — CID 2357066

IUPAC[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C23H18ClF3N2O7/c1-33-18-9-13(15(10-19(18)34-2)29-21(31)17-4-3-7-35-17)22(32)36-11-20(30)28-16-8-12(23(25,26)27)5-6-14(16)24/h3-10H,11H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGDLKNBXJLSFFCJ-UHFFFAOYSA-N
MW526.85 g/mol
LogP5.02
Rot. Bonds8

About [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (PubChem CID 2357066) has the molecular formula C23H18ClF3N2O7 and a molecular weight of 526.85 g/mol. Its IUPAC name is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
PubChem CID2357066
Molecular FormulaC23H18ClF3N2O7
Molecular Weight526.85 g/mol
Exact Mass526.08
IUPAC Name[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
SMILESCOc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC
InChIInChI=1S/C23H18ClF3N2O7/c1-33-18-9-13(15(10-19(18)34-2)29-21(31)17-4-3-7-35-17)22(32)36-11-20(30)28-16-8-12(23(25,26)27)5-6-14(16)24/h3-10H,11H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyGDLKNBXJLSFFCJ-UHFFFAOYSA-N
XLogP5.02
TPSA116.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2631675
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 3998206
[2-(carbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534373
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2496774
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2627097
2-hydroxyethyl 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 24530674
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 30758901
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534409
[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 16534370
N-[2-(2-chlorobenzoyl)-4,5-dimethoxyphenyl]furan-2-carboxamide
CID 2989497
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 2462595
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate
CID 4308899

Frequently Asked Questions

What is the IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The IUPAC name of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate (CID 2357066) is [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate.
What is the SMILES notation for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The canonical SMILES for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is COc1cc(NC(=O)c2ccco2)c(C(=O)OCC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1OC.
What is the InChIKey of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
The InChIKey is GDLKNBXJLSFFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF3N2O7/c1-33-18-9-13(15(10-19(18)34-2)29-21(31)17-4-3-7-35-17)22(32)36-11-20(30)28-16-8-12(23(25,26)27)5-6-14(16)24/h3-10H,11H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate?
[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate has a molecular weight of 526.85 g/mol, XLogP of 5.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl] 2-(furan-2-carbonylamino)-4,5-dimethoxybenzoate is sourced from PubChem (CID 2357066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).