[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

C17H15BrClNO4 — CID 50929762

IUPAC[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)NCc1ccccc1Br
InChIInChI=1S/C17H15BrClNO4/c1-23-15-7-6-12(19)8-13(15)17(22)24-10-16(21)20-9-11-4-2-3-5-14(11)18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyAAYHYPWGAHFGTK-UHFFFAOYSA-N
MW412.67 g/mol
LogP3.58
Rot. Bonds6

About [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate

[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (PubChem CID 50929762) has the molecular formula C17H15BrClNO4 and a molecular weight of 412.67 g/mol. Its IUPAC name is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
PubChem CID50929762
Molecular FormulaC17H15BrClNO4
Molecular Weight412.67 g/mol
Exact Mass410.99
IUPAC Name[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OCC(=O)NCc1ccccc1Br
InChIInChI=1S/C17H15BrClNO4/c1-23-15-7-6-12(19)8-13(15)17(22)24-10-16(21)20-9-11-4-2-3-5-14(11)18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyAAYHYPWGAHFGTK-UHFFFAOYSA-N
XLogP3.58
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.67
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629966
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2614690
[2-oxo-2-[[2-(trifluoromethoxy)phenyl]methylamino]ethyl] 5-chloro-2-methoxybenzoate
CID 55465016
[2-(furan-2-ylmethylamino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2629968
[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7486908
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468025
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353384
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 2-methylbenzoate
CID 46860420
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 2-bromobenzoate
CID 2624069
[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847676
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 5-chloro-2-methoxybenzoate
CID 7629243
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351

Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate (CID 50929762) is [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OCC(=O)NCc1ccccc1Br.
What is the InChIKey of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
The InChIKey is AAYHYPWGAHFGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClNO4/c1-23-15-7-6-12(19)8-13(15)17(22)24-10-16(21)20-9-11-4-2-3-5-14(11)18/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate?
[2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate has a molecular weight of 412.67 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)methylamino]-2-oxoethyl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 50929762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).