3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid

C16H16BrNO5 — CID 129319621

IUPAC3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1C(OC1CCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20)
InChIKeyOTYKYJQADOFJHL-UHFFFAOYSA-N
MW382.21 g/mol
LogP3.77
Rot. Bonds5

About 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid

3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 129319621) has the molecular formula C16H16BrNO5 and a molecular weight of 382.21 g/mol. Its IUPAC name is 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid
PubChem CID129319621
Molecular FormulaC16H16BrNO5
Molecular Weight382.21 g/mol
Exact Mass381.02
IUPAC Name3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid
SMILESO=C(O)c1conc1C(OC1CCCCO1)c1ccc(Br)cc1
InChIInChI=1S/C16H16BrNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20)
InChIKeyOTYKYJQADOFJHL-UHFFFAOYSA-N
XLogP3.77
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.21
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(S)-[(2R)-oxan-2-yl]oxy-phenylmethyl]-1,2-oxazole-4-carboxylic acid
CID 125377285
3-[(S)-(4-chlorophenyl)-[(2S)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125383825
3-[(S)-(4-nitrophenyl)-[(2R)-oxan-2-yl]oxymethyl]-1,2-oxazole-4-carboxylic acid
CID 125354948
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
4-(oxan-2-yloxy)benzoic acid
CID 11183645
2-[1-(4-bromophenyl)sulfanylethoxy]oxane
CID 66808615
(2S)-3-(5-bromo-2-pyridinyl)-2-(oxan-2-yloxy)pentan-3-ol
CID 69166040
6-[(4-fluorophenyl)-(oxan-2-yloxy)methyl]-4-oxo-5-phenylmethoxypyran-2-carboxylic acid
CID 21474289
oxan-2-yl 4-bromo-2-fluorobenzoate
CID 138115268
2-(oxan-2-yloxy)propanoic acid
CID 542280
5-(1-azabicyclo[2.2.2]octan-3-yl)-3-[oxan-2-yloxy(phenyl)methyl]-1,2,4-oxadiazole
CID 14685550
3-(oxan-2-yloxy)butanoic acid
CID 14279636

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid (CID 129319621) is 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid is O=C(O)c1conc1C(OC1CCCCO1)c1ccc(Br)cc1.
What is the InChIKey of 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is OTYKYJQADOFJHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO5/c17-11-6-4-10(5-7-11)15(23-13-3-1-2-8-21-13)14-12(16(19)20)9-22-18-14/h4-7,9,13,15H,1-3,8H2,(H,19,20).
What are the key properties of 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid?
3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 382.21 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)-(oxan-2-yloxy)methyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 129319621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).