[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

C18H17ClFNO6 — CID 8610264

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c(OC)c1OC
InChIInChI=1S/C18H17ClFNO6/c1-24-14-7-5-11(16(25-2)17(14)26-3)18(23)27-9-15(22)21-13-8-10(19)4-6-12(13)20/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyRLJVHOXOOFYTRS-UHFFFAOYSA-N
MW397.79 g/mol
LogP3.30
Rot. Bonds7

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (PubChem CID 8610264) has the molecular formula C18H17ClFNO6 and a molecular weight of 397.79 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
PubChem CID8610264
Molecular FormulaC18H17ClFNO6
Molecular Weight397.79 g/mol
Exact Mass397.07
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c(OC)c1OC
InChIInChI=1S/C18H17ClFNO6/c1-24-14-7-5-11(16(25-2)17(14)26-3)18(23)27-9-15(22)21-13-8-10(19)4-6-12(13)20/h4-8H,9H2,1-3H3,(H,21,22)
InChIKeyRLJVHOXOOFYTRS-UHFFFAOYSA-N
XLogP3.30
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.79
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 4792667
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 7582401
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903222
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615056
[2-(2,5-difluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2503995
[2-(2,5-difluoroanilino)-2-oxoethyl] 5-chloro-2-fluorobenzoate
CID 8620176
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-chloro-4,5-difluorobenzoate
CID 7809812
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758358
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 2356553

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate (CID 8610264) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2cc(Cl)ccc2F)c(OC)c1OC.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
The InChIKey is RLJVHOXOOFYTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO6/c1-24-14-7-5-11(16(25-2)17(14)26-3)18(23)27-9-15(22)21-13-8-10(19)4-6-12(13)20/h4-8H,9H2,1-3H3,(H,21,22).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate has a molecular weight of 397.79 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2,3,4-trimethoxybenzoate is sourced from PubChem (CID 8610264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).