[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C16H14BrClN2O4 — CID 7149322

IUPAC[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Br)ccc2N)cc1Cl
InChIInChI=1S/C16H14BrClN2O4/c1-23-14-5-3-10(7-12(14)18)20-15(21)8-24-16(22)11-6-9(17)2-4-13(11)19/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyYRTUGRVYKRNDSD-UHFFFAOYSA-N
MW413.66 g/mol
LogP3.49
Rot. Bonds5

About [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149322) has the molecular formula C16H14BrClN2O4 and a molecular weight of 413.66 g/mol. Its IUPAC name is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149322
Molecular FormulaC16H14BrClN2O4
Molecular Weight413.66 g/mol
Exact Mass411.98
IUPAC Name[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cc(Br)ccc2N)cc1Cl
InChIInChI=1S/C16H14BrClN2O4/c1-23-14-5-3-10(7-12(14)18)20-15(21)8-24-16(22)11-6-9(17)2-4-13(11)19/h2-7H,8,19H2,1H3,(H,20,21)
InChIKeyYRTUGRVYKRNDSD-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-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149287
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2391050
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 16529519
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 46789730
[2-(3,4-dichloroanilino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 53269931
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 7146864
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 4-nitrobenzoate
CID 2715200
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] furan-2-carboxylate
CID 2715177
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(2-amino-2-oxoethyl)sulfanylbenzoate
CID 27065875

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149322) is [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is COc1ccc(NC(=O)COC(=O)c2cc(Br)ccc2N)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is YRTUGRVYKRNDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClN2O4/c1-23-14-5-3-10(7-12(14)18)20-15(21)8-24-16(22)11-6-9(17)2-4-13(11)19/h2-7H,8,19H2,1H3,(H,20,21).
What are the key properties of [2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate 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-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).