[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate

C17H16BrNO4 — CID 2594788

IUPAC[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO4/c1-12-5-4-6-13(9-12)22-11-17(21)23-10-16(20)19-15-8-3-2-7-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyMBHIXBLXWXTBNM-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.32
Rot. Bonds6

About [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate

[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate (PubChem CID 2594788) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate.

Molecular Properties

Compound Name[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
PubChem CID2594788
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC Name[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
SMILESCc1cccc(OCC(=O)OCC(=O)Nc2ccccc2Br)c1
InChIInChI=1S/C17H16BrNO4/c1-12-5-4-6-13(9-12)22-11-17(21)23-10-16(20)19-15-8-3-2-7-14(15)18/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyMBHIXBLXWXTBNM-UHFFFAOYSA-N
XLogP3.32
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 2594596
[2-(2-bromoanilino)-2-oxoethyl] 3-methylbenzoate
CID 2563236
[2-(2-bromoanilino)-2-oxoethyl] 2-(2-methylphenoxy)acetate
CID 2555539
[2-(carbamoylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 7853444
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426
2-[3-[(1R)-1-aminoethyl]phenoxy]-N-(2-bromophenyl)acetamide
CID 78930303
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8910451
[2-(3-methylanilino)-2-oxoethyl] 2-(3-chlorophenoxy)acetate
CID 7803920
N-(2-fluorophenyl)-2-(3-methylphenoxy)acetamide
CID 723312
[2-(tert-butylamino)-2-oxoethyl] 2-(3-methylphenoxy)acetate
CID 8910462
[2-(2-bromoanilino)-2-oxoethyl] 2-(4-nitrophenoxy)acetate
CID 7770703
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(3-methylphenoxy)acetate
CID 8910812

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The IUPAC name of [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate (CID 2594788) is [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate.
What is the SMILES notation for [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The canonical SMILES for [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate is Cc1cccc(OCC(=O)OCC(=O)Nc2ccccc2Br)c1.
What is the InChIKey of [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
The InChIKey is MBHIXBLXWXTBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-12-5-4-6-13(9-12)22-11-17(21)23-10-16(20)19-15-8-3-2-7-14(15)18/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate?
[2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate has a molecular weight of 378.22 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromoanilino)-2-oxoethyl] 2-(3-methylphenoxy)acetate is sourced from PubChem (CID 2594788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).