[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

C18H18BrNO5 — CID 51415222

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO5/c1-12(25-16-7-3-13(19)4-8-16)18(22)24-11-17(21)20-14-5-9-15(23-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyYXESYOHOZDLONT-LBPRGKRZSA-N
MW408.25 g/mol
LogP3.41
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (PubChem CID 51415222) has the molecular formula C18H18BrNO5 and a molecular weight of 408.25 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
PubChem CID51415222
Molecular FormulaC18H18BrNO5
Molecular Weight408.25 g/mol
Exact Mass407.04
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate
SMILESCOc1ccc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1
InChIInChI=1S/C18H18BrNO5/c1-12(25-16-7-3-13(19)4-8-16)18(22)24-11-17(21)20-14-5-9-15(23-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1
InChIKeyYXESYOHOZDLONT-LBPRGKRZSA-N
XLogP3.41
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-cyanophenoxy)propanoate
CID 7984107
(2S)-2-(4-bromophenoxy)-N-(4-methoxyphenyl)propanamide
CID 7899999
N-(4-bromophenyl)-2-(4-methoxyphenoxy)propanamide
CID 2789595
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509920
[2-(4-acetamidoanilino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8868039
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)propanoate
CID 55378617
[2-(4-methoxyanilino)-2-oxoethyl] 2-methylbutanoate
CID 46512060
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] (2S)-2-(4-bromophenoxy)propanoate
CID 7742947
[2-(4-bromoanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 2358586
[2-(3-methoxyanilino)-2-oxoethyl] (2R)-2-phenoxypropanoate
CID 7833680
[2-(ethylcarbamoylamino)-2-oxoethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 7754745
methyl 2-[[2-[2-(4-bromophenoxy)propanoyloxy]acetyl]amino]-4-methylpentanoate
CID 55400206

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate (CID 51415222) is [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is COc1ccc(NC(=O)COC(=O)[C@H](C)Oc2ccc(Br)cc2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
The InChIKey is YXESYOHOZDLONT-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H18BrNO5/c1-12(25-16-7-3-13(19)4-8-16)18(22)24-11-17(21)20-14-5-9-15(23-2)10-6-14/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m0/s1.
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate?
[2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate has a molecular weight of 408.25 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] (2S)-2-(4-bromophenoxy)propanoate is sourced from PubChem (CID 51415222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).