(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate

C19H20BrNO4 — CID 18870358

IUPAC(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
SMILESCC(C)(C)C(=O)Nc1cccc(OCC(=O)Oc2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrNO4/c1-19(2,3)18(23)21-14-5-4-6-16(11-14)24-12-17(22)25-15-9-7-13(20)8-10-15/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeyHOWHRYBGJCCRTR-UHFFFAOYSA-N
MW406.28 g/mol
LogP4.42
Rot. Bonds5

About (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate

(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate (PubChem CID 18870358) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate.

Molecular Properties

Compound Name(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
PubChem CID18870358
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
SMILESCC(C)(C)C(=O)Nc1cccc(OCC(=O)Oc2ccc(Br)cc2)c1
InChIInChI=1S/C19H20BrNO4/c1-19(2,3)18(23)21-14-5-4-6-16(11-14)24-12-17(22)25-15-9-7-13(20)8-10-15/h4-11H,12H2,1-3H3,(H,21,23)
InChIKeyHOWHRYBGJCCRTR-UHFFFAOYSA-N
XLogP4.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-phenoxyphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870391
(3,5-dimethylphenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate
CID 18870412
N-[3-(2-amino-2-oxoethoxy)phenyl]-2,2-dimethylpropanamide
CID 38160075
N-[3-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]phenyl]-2,2-dimethylpropanamide
CID 17204545
methyl 2-[3-[(2-amino-2-methylpropanoyl)amino]phenoxy]acetate;hydrochloride
CID 119284132
N-[3-[2-(3,5-dichloroanilino)-2-oxoethoxy]phenyl]-2,2-dimethylpropanamide
CID 18870351
4-[[2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetyl]amino]benzoic acid
CID 18870384
N-[3-(2-anilino-2-oxoethoxy)phenyl]-2-(4-bromophenoxy)acetamide
CID 55901957
naphthalen-2-yl 2-(3-acetamidophenoxy)acetate
CID 18870014
[2-(3-methoxyanilino)-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 2357826
2-[3-[[4-(2,2-dimethylpropanoylamino)benzoyl]amino]phenoxy]acetic acid
CID 17297148
N-[3-[2-(dimethylamino)ethoxy]phenyl]-2,2-dimethylpropanamide
CID 60776296

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The IUPAC name of (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate (CID 18870358) is (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate.
What is the SMILES notation for (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The canonical SMILES for (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate is CC(C)(C)C(=O)Nc1cccc(OCC(=O)Oc2ccc(Br)cc2)c1.
What is the InChIKey of (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
The InChIKey is HOWHRYBGJCCRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c1-19(2,3)18(23)21-14-5-4-6-16(11-14)24-12-17(22)25-15-9-7-13(20)8-10-15/h4-11H,12H2,1-3H3,(H,21,23).
What are the key properties of (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate?
(4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate has a molecular weight of 406.28 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 2-[3-(2,2-dimethylpropanoylamino)phenoxy]acetate is sourced from PubChem (CID 18870358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).