[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

C17H14Br2FNO5 — CID 27988260

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1Br
InChIInChI=1S/C17H14Br2FNO5/c1-24-13-5-9(6-14(25-2)16(13)19)17(23)26-8-15(22)21-12-4-3-10(18)7-11(12)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyHPAIIIPIIRKING-UHFFFAOYSA-N
MW491.11 g/mol
LogP4.16
Rot. Bonds6

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (PubChem CID 27988260) has the molecular formula C17H14Br2FNO5 and a molecular weight of 491.11 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
PubChem CID27988260
Molecular FormulaC17H14Br2FNO5
Molecular Weight491.11 g/mol
Exact Mass488.92
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1Br
InChIInChI=1S/C17H14Br2FNO5/c1-24-13-5-9(6-14(25-2)16(13)19)17(23)26-8-15(22)21-12-4-3-10(18)7-11(12)20/h3-7H,8H2,1-2H3,(H,21,22)
InChIKeyHPAIIIPIIRKING-UHFFFAOYSA-N
XLogP4.16
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.11
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988220
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42971508
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582246
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 2466756
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509301
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966145
methyl 3-[[2-(4-bromo-3,5-dimethoxybenzoyl)oxyacetyl]amino]thiophene-2-carboxylate
CID 36715295
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3,5-dimethoxybenzoate
CID 27110749
[2-oxo-2-(2-phenoxyanilino)ethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988252

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate (CID 27988260) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is COc1cc(C(=O)OCC(=O)Nc2ccc(Br)cc2F)cc(OC)c1Br.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
The InChIKey is HPAIIIPIIRKING-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Br2FNO5/c1-24-13-5-9(6-14(25-2)16(13)19)17(23)26-8-15(22)21-12-4-3-10(18)7-11(12)20/h3-7H,8H2,1-2H3,(H,21,22).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate has a molecular weight of 491.11 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate is sourced from PubChem (CID 27988260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).