[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate

C16H13BrClNO4 — CID 2624069

IUPAC[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C16H13BrClNO4/c1-22-14-7-6-10(18)8-13(14)19-15(20)9-23-16(21)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOJDSOFLLLZSUBJ-UHFFFAOYSA-N
MW398.64 g/mol
LogP3.91
Rot. Bonds5

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate (PubChem CID 2624069) has the molecular formula C16H13BrClNO4 and a molecular weight of 398.64 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate.

Molecular Properties

Compound Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
PubChem CID2624069
Molecular FormulaC16H13BrClNO4
Molecular Weight398.64 g/mol
Exact Mass396.97
IUPAC Name[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Br
InChIInChI=1S/C16H13BrClNO4/c1-22-14-7-6-10(18)8-13(14)19-15(20)9-23-16(21)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3,(H,19,20)
InChIKeyOJDSOFLLLZSUBJ-UHFFFAOYSA-N
XLogP3.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624004
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279847
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 35987562
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-fluorobenzoate
CID 71823508
[2-(2-methoxyanilino)-2-oxoethyl] 4-chloro-2-fluorobenzoate
CID 8629592
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 2-methoxybenzoate
CID 2715006
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chlorobenzoate
CID 3394111
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2616368
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 7766550
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 1-benzothiophene-2-carboxylate
CID 7887199
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 2538476
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 4-chloropyridine-2-carboxylate
CID 8906394

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate?
The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate (CID 2624069) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate.
What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate?
The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1ccccc1Br.
What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate?
The InChIKey is OJDSOFLLLZSUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrClNO4/c1-22-14-7-6-10(18)8-13(14)19-15(20)9-23-16(21)11-4-2-3-5-12(11)17/h2-8H,9H2,1H3,(H,19,20).
What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate?
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate has a molecular weight of 398.64 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate is sourced from PubChem (CID 2624069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).