[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

C16H14BrClN2O4 — CID 2385710

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H14BrClN2O4/c1-23-14-7-12(19)11(18)6-9(14)16(22)24-8-15(21)20-13-5-3-2-4-10(13)17/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyWXCQSRDCRKGFHV-UHFFFAOYSA-N
MW413.66 g/mol
LogP3.49
Rot. Bonds5

About [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 2385710) has the molecular formula C16H14BrClN2O4 and a molecular weight of 413.66 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID2385710
Molecular FormulaC16H14BrClN2O4
Molecular Weight413.66 g/mol
Exact Mass411.98
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccccc1Br
InChIInChI=1S/C16H14BrClN2O4/c1-23-14-7-12(19)11(18)6-9(14)16(22)24-8-15(21)20-13-5-3-2-4-10(13)17/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyWXCQSRDCRKGFHV-UHFFFAOYSA-N
XLogP3.49
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.66
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570793
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570624
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570627
[2-(naphthalen-2-ylamino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570723
[2-[(2-fluorophenyl)carbamoylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7826073
[2-(2-bromoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509052
[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2367730
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351
[2-(2-carbamoylanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 7395034
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-(2-fluoroanilino)-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2566490
[2-(2-bromoanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2396477

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 2385710) is [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCC(=O)Nc1ccccc1Br.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is WXCQSRDCRKGFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O4/c1-23-14-7-12(19)11(18)6-9(14)16(22)24-8-15(21)20-13-5-3-2-4-10(13)17/h2-7H,8,19H2,1H3,(H,20,21).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 413.66 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 2385710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).