2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid

C22H19BrN2O4 — CID 10950518

IUPAC2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCc1noc2cc(CC(Br)C(=O)O)ccc12
InChIInChI=1S/C22H19BrN2O4/c1-13-18(24-21(28-13)15-5-3-2-4-6-15)9-10-19-16-8-7-14(11-17(23)22(26)27)12-20(16)29-25-19/h2-8,12,17H,9-11H2,1H3,(H,26,27)
InChIKeySATCBISTODOAEV-UHFFFAOYSA-N
MW455.31 g/mol
LogP4.97
Rot. Bonds7

About 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid

2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid (PubChem CID 10950518) has the molecular formula C22H19BrN2O4 and a molecular weight of 455.31 g/mol. Its IUPAC name is 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid.

Molecular Properties

Compound Name2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid
PubChem CID10950518
Molecular FormulaC22H19BrN2O4
Molecular Weight455.31 g/mol
Exact Mass454.05
IUPAC Name2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCc1noc2cc(CC(Br)C(=O)O)ccc12
InChIInChI=1S/C22H19BrN2O4/c1-13-18(24-21(28-13)15-5-3-2-4-6-15)9-10-19-16-8-7-14(11-17(23)22(26)27)12-20(16)29-25-19/h2-8,12,17H,9-11H2,1H3,(H,26,27)
InChIKeySATCBISTODOAEV-UHFFFAOYSA-N
XLogP4.97
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.31
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic 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

ethyl 2-bromo-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoate
CID 10671958
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268
3-ethoxy-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-3-oxopropanoic acid
CID 10788402
(2S)-2-ethoxy-3-[3-methoxy-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
CID 10273971
(2R)-2-(4-tert-butylphenoxy)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]propanoic acid
CID 54768639
2-[(3-methylphenyl)methyl]-3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]propanoic acid
CID 119243082
(2R)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2-pyridin-3-ylpropanoic acid
CID 59096884
2-ethoxy-3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propanoyl]phenyl]propanoic acid
CID 19746204
dimethyl 2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]propanedioate
CID 6918417
methyl 2-methyl-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 59948196
2-(3-hydroxypropoxy)-3-[2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]-1-benzofuran-5-yl]propanoic acid
CID 10836630
methyl (2S)-3-[2-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]-1,3-benzoxazol-5-yl]-2-(4-phenylphenoxy)propanoate
CID 54768465

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
The IUPAC name of 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid (CID 10950518) is 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid.
What is the SMILES notation for 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
The canonical SMILES for 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCc1noc2cc(CC(Br)C(=O)O)ccc12.
What is the InChIKey of 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
The InChIKey is SATCBISTODOAEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN2O4/c1-13-18(24-21(28-13)15-5-3-2-4-6-15)9-10-19-16-8-7-14(11-17(23)22(26)27)12-20(16)29-25-19/h2-8,12,17H,9-11H2,1H3,(H,26,27).
What are the key properties of 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid?
2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid has a molecular weight of 455.31 g/mol, XLogP of 4.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethyl]-1,2-benzoxazol-6-yl]propanoic acid is sourced from PubChem (CID 10950518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).