[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

C20H22BrNO4 — CID 7903826

IUPAC[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)COc1ccccc1C(C)C
InChIInChI=1S/C20H22BrNO4/c1-13(2)16-6-4-5-7-18(16)25-12-20(24)26-11-19(23)22-17-9-8-15(21)10-14(17)3/h4-10,13H,11-12H2,1-3H3,(H,22,23)
InChIKeyLQOXBDNRACWKBC-UHFFFAOYSA-N
MW420.30 g/mol
LogP4.44
Rot. Bonds7

About [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate

[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (PubChem CID 7903826) has the molecular formula C20H22BrNO4 and a molecular weight of 420.30 g/mol. Its IUPAC name is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
PubChem CID7903826
Molecular FormulaC20H22BrNO4
Molecular Weight420.30 g/mol
Exact Mass419.07
IUPAC Name[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
SMILESCc1cc(Br)ccc1NC(=O)COC(=O)COc1ccccc1C(C)C
InChIInChI=1S/C20H22BrNO4/c1-13(2)16-6-4-5-7-18(16)25-12-20(24)26-11-19(23)22-17-9-8-15(21)10-14(17)3/h4-10,13H,11-12H2,1-3H3,(H,22,23)
InChIKeyLQOXBDNRACWKBC-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.30
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(5-methoxy-2-methyl-4-nitroanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 8526792
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903856
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 40706675
[2-(2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903860
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 7839335
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903892
N-(4-bromo-2-methylphenyl)-2-naphthalen-1-yloxyacetamide
CID 1325558
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 29349984
[2-(2-ethoxyanilino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 8924558
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-naphthalen-2-ylacetate
CID 7828670
[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate
CID 7903866
2-[2-[(2S)-butan-2-yl]phenoxy]-N-(2,4-dimethylphenyl)acetamide
CID 25400217

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate (CID 7903826) is [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is Cc1cc(Br)ccc1NC(=O)COC(=O)COc1ccccc1C(C)C.
What is the InChIKey of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
The InChIKey is LQOXBDNRACWKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrNO4/c1-13(2)16-6-4-5-7-18(16)25-12-20(24)26-11-19(23)22-17-9-8-15(21)10-14(17)3/h4-10,13H,11-12H2,1-3H3,(H,22,23).
What are the key properties of [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate?
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate has a molecular weight of 420.30 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-(2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 7903826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).