[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H21BrN2O5 — CID 42969510

IUPAC[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H21BrN2O5/c1-13-20(14(2)30-25-13)12-28-19-10-4-16(5-11-19)22(27)29-15(3)21(26)24-18-8-6-17(23)7-9-18/h4-11,15H,12H2,1-3H3,(H,24,26)
InChIKeyHULGBQLNSWHKMC-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.82
Rot. Bonds7

About [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate

[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 42969510) has the molecular formula C22H21BrN2O5 and a molecular weight of 473.32 g/mol. Its IUPAC name is [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID42969510
Molecular FormulaC22H21BrN2O5
Molecular Weight473.32 g/mol
Exact Mass472.06
IUPAC Name[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H21BrN2O5/c1-13-20(14(2)30-25-13)12-28-19-10-4-16(5-11-19)22(27)29-15(3)21(26)24-18-8-6-17(23)7-9-18/h4-11,15H,12H2,1-3H3,(H,24,26)
InChIKeyHULGBQLNSWHKMC-UHFFFAOYSA-N
XLogP4.82
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate with MolForge

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Launch Full Analysis

Related Compounds

[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 5129716
[1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 46620662
methyl 4-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoyl]amino]benzoate
CID 34754685
[(2R)-1-[[(2S)-2-cyano-3-methylbutan-2-yl]amino]-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 7625957
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 55420957
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 7549843
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 8507459
[(2R)-1-(N-methylanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2639635
[1-(4-bromoanilino)-1-oxopropan-2-yl] 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 18192400
[(2R)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-aminobenzoate
CID 7781090
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 4-(propan-2-yloxymethyl)benzoate
CID 8985722
[(2S)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2589019

Frequently Asked Questions

What is the IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 42969510) is [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1noc(C)c1COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(Br)cc2)cc1.
What is the InChIKey of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is HULGBQLNSWHKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O5/c1-13-20(14(2)30-25-13)12-28-19-10-4-16(5-11-19)22(27)29-15(3)21(26)24-18-8-6-17(23)7-9-18/h4-11,15H,12H2,1-3H3,(H,24,26).
What are the key properties of [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate?
[1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 473.32 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-bromoanilino)-1-oxopropan-2-yl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 42969510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).