2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid

C12H10BrNO4 — CID 82135422

IUPAC2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(Br)cc2)oc1C(=O)O
InChIInChI=1S/C12H10BrNO4/c1-7-11(12(15)16)18-10(14-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyDIKKXGLGFKZPPU-UHFFFAOYSA-N
MW312.12 g/mol
LogP3.02
Rot. Bonds4

About 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid

2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid (PubChem CID 82135422) has the molecular formula C12H10BrNO4 and a molecular weight of 312.12 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
PubChem CID82135422
Molecular FormulaC12H10BrNO4
Molecular Weight312.12 g/mol
Exact Mass310.98
IUPAC Name2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid
SMILESCc1nc(COc2ccc(Br)cc2)oc1C(=O)O
InChIInChI=1S/C12H10BrNO4/c1-7-11(12(15)16)18-10(14-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16)
InChIKeyDIKKXGLGFKZPPU-UHFFFAOYSA-N
XLogP3.02
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.12
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-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-[(4-bromophenoxy)methyl]-5-methyl-1H-pyrazole-4-carboxylic acid
CID 54851360
5-[(4-methylphenoxy)methyl]-1,3,4-oxadiazole-2-carboxylic acid
CID 82044133
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
2-[4-(3-chloropropoxy)phenyl]-4-methyl-1,3-oxazole-5-carboxylic acid
CID 59457455
ethyl 2-amino-3-[5-[(4-bromophenoxy)methyl]furan-2-yl]propanoate
CID 170885387
2-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117187087
2-[2-(4-bromophenoxy)acetyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 9159838
2-[(4-bromophenyl)methoxy]-6-methylpyridine-3-carboxylic acid
CID 82825592
5-[(4-bromophenoxy)methyl]-1,3-thiazole-4-carboxylic acid
CID 117214584
4-[(4,5-dimethyl-1,3-oxazol-2-yl)methoxy]-N-(2-hydroxyethyl)-N-methylbenzamide
CID 111466308
2-[(4-bromophenoxy)methyl]-1,3-benzoxazol-4-amine
CID 79022080
2-[(4-bromo-3-fluorophenoxy)methyl]-4,5-dimethyl-1,3-oxazole
CID 63997641

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid (CID 82135422) is 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid is Cc1nc(COc2ccc(Br)cc2)oc1C(=O)O.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
The InChIKey is DIKKXGLGFKZPPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO4/c1-7-11(12(15)16)18-10(14-7)6-17-9-4-2-8(13)3-5-9/h2-5H,6H2,1H3,(H,15,16).
What are the key properties of 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid?
2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid has a molecular weight of 312.12 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]-4-methyl-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 82135422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).