(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

C17H14BrNO4 — CID 8725724

IUPAC(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2ccccc21)OCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO4/c18-13-7-5-12(6-8-13)11-22-16(20)9-10-19-14-3-1-2-4-15(14)23-17(19)21/h1-8H,9-11H2
InChIKeyQYQLVCDRJJFWFE-UHFFFAOYSA-N
MW376.21 g/mol
LogP3.49
Rot. Bonds5

About (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (PubChem CID 8725724) has the molecular formula C17H14BrNO4 and a molecular weight of 376.21 g/mol. Its IUPAC name is (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
PubChem CID8725724
Molecular FormulaC17H14BrNO4
Molecular Weight376.21 g/mol
Exact Mass375.01
IUPAC Name(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
SMILESO=C(CCn1c(=O)oc2ccccc21)OCc1ccc(Br)cc1
InChIInChI=1S/C17H14BrNO4/c18-13-7-5-12(6-8-13)11-22-16(20)9-10-19-14-3-1-2-4-15(14)23-17(19)21/h1-8H,9-11H2
InChIKeyQYQLVCDRJJFWFE-UHFFFAOYSA-N
XLogP3.49
TPSA61.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.21
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(phenylcarbamoyl)phenyl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8728157
[2-(4-bromoanilino)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 27705615
[4-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55444882
[2-(1-benzofuran-2-yl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726558
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727060
[(E)-3-phenylprop-2-enyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727983
[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 46803020
[2-(2-fluorophenyl)-2-oxoethyl] 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8726638
2-(4-fluorophenoxy)ethyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727481
(2-benzamido-2-oxoethyl) 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate
CID 8727468
ethyl 2-[3-(2-oxo-1,3-benzoxazol-3-yl)propanoyloxymethyl]furan-3-carboxylate
CID 27705808
[3-(trifluoromethyl)phenyl]methyl 4-(2-oxo-1,3-benzoxazol-3-yl)butanoate
CID 55310901

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The IUPAC name of (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate (CID 8725724) is (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate.
What is the SMILES notation for (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The canonical SMILES for (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is O=C(CCn1c(=O)oc2ccccc21)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
The InChIKey is QYQLVCDRJJFWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrNO4/c18-13-7-5-12(6-8-13)11-22-16(20)9-10-19-14-3-1-2-4-15(14)23-17(19)21/h1-8H,9-11H2.
What are the key properties of (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate?
(4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate has a molecular weight of 376.21 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate is sourced from PubChem (CID 8725724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).