[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

C18H18BrNO4 — CID 4803885

IUPAC[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H18BrNO4/c1-12-6-7-16(8-13(12)2)23-11-18(22)24-10-17(21)20-15-5-3-4-14(19)9-15/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyMFKPWESLQFKXHG-UHFFFAOYSA-N
MW392.25 g/mol
LogP3.63
Rot. Bonds6

About [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate

[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (PubChem CID 4803885) has the molecular formula C18H18BrNO4 and a molecular weight of 392.25 g/mol. Its IUPAC name is [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
PubChem CID4803885
Molecular FormulaC18H18BrNO4
Molecular Weight392.25 g/mol
Exact Mass391.04
IUPAC Name[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
SMILESCc1ccc(OCC(=O)OCC(=O)Nc2cccc(Br)c2)cc1C
InChIInChI=1S/C18H18BrNO4/c1-12-6-7-16(8-13(12)2)23-11-18(22)24-10-17(21)20-15-5-3-4-14(19)9-15/h3-9H,10-11H2,1-2H3,(H,20,21)
InChIKeyMFKPWESLQFKXHG-UHFFFAOYSA-N
XLogP3.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
N-[3-[[2-(3,4-dimethylphenoxy)acetyl]amino]phenyl]propanamide
CID 17188267
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826
[2-(3-methylanilino)-2-oxoethyl] 2-(4-ethoxyphenoxy)acetate
CID 7606225
2-(4-bromophenoxy)-N-(3-bromophenyl)acetamide
CID 2631877
[2-(4-cyanoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 8923798
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595829
[2-(3-bromo-4-methylanilino)-2-oxoethyl] 2-(3-fluorophenoxy)acetate
CID 8915777
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 2595943
[2-(3-bromoanilino)-2-oxoethyl] butanoate
CID 2352053
(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
[2-(4-chloroanilino)-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 7695103

Frequently Asked Questions

What is the IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The IUPAC name of [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate (CID 4803885) is [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate.
What is the SMILES notation for [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The canonical SMILES for [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is Cc1ccc(OCC(=O)OCC(=O)Nc2cccc(Br)c2)cc1C.
What is the InChIKey of [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
The InChIKey is MFKPWESLQFKXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNO4/c1-12-6-7-16(8-13(12)2)23-11-18(22)24-10-17(21)20-15-5-3-4-14(19)9-15/h3-9H,10-11H2,1-2H3,(H,20,21).
What are the key properties of [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate?
[2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate has a molecular weight of 392.25 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-bromoanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate is sourced from PubChem (CID 4803885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).