[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate

C16H11BrN2O4 — CID 23859729

IUPAC[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2ocnc2c1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O4/c17-11-2-4-12(5-3-11)19-15(20)8-22-16(21)10-1-6-14-13(7-10)18-9-23-14/h1-7,9H,8H2,(H,19,20)
InChIKeyIGSVIOABYCMZPU-UHFFFAOYSA-N
MW375.18 g/mol
LogP3.39
Rot. Bonds4

About [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate

[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate (PubChem CID 23859729) has the molecular formula C16H11BrN2O4 and a molecular weight of 375.18 g/mol. Its IUPAC name is [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
PubChem CID23859729
Molecular FormulaC16H11BrN2O4
Molecular Weight375.18 g/mol
Exact Mass373.99
IUPAC Name[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
SMILESO=C(COC(=O)c1ccc2ocnc2c1)Nc1ccc(Br)cc1
InChIInChI=1S/C16H11BrN2O4/c17-11-2-4-12(5-3-11)19-15(20)8-22-16(21)10-1-6-14-13(7-10)18-9-23-14/h1-7,9H,8H2,(H,19,20)
InChIKeyIGSVIOABYCMZPU-UHFFFAOYSA-N
XLogP3.39
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.18
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate
CID 23773443
5-[[2-(1,3-benzoxazole-5-carbonyloxy)acetyl]amino]-2-chlorobenzoic acid
CID 23744341
[2-(3-chloroanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999281
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-bromobenzoate
CID 2103505
[2-(4-bromoanilino)-2-oxoethyl] 3,5-dichlorobenzoate
CID 7724337
[2-(4-bromoanilino)-2-oxoethyl] 3,4,5-trihydroxybenzoate
CID 23964545
[2-(4-acetamidoanilino)-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677388
[2-[4-[(4-ethoxyphenyl)carbamoyl]anilino]-2-oxoethyl] 4-bromobenzoate
CID 55318570
[2-(4-bromoanilino)-2-oxoethyl] 3-methoxybenzoate
CID 7824538
[2-(2-methylanilino)-2-oxoethyl] 1,3-benzoxazole-6-carboxylate
CID 23999305
[2-(4-bromoanilino)-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7488892

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
The IUPAC name of [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate (CID 23859729) is [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate is O=C(COC(=O)c1ccc2ocnc2c1)Nc1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
The InChIKey is IGSVIOABYCMZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O4/c17-11-2-4-12(5-3-11)19-15(20)8-22-16(21)10-1-6-14-13(7-10)18-9-23-14/h1-7,9H,8H2,(H,19,20).
What are the key properties of [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate?
[2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate has a molecular weight of 375.18 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromoanilino)-2-oxoethyl] 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23859729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).