(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate

C18H13BrClNO3 — CID 16591931

IUPAC(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
SMILESO=C(CCc1ncc(-c2ccccc2)o1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H13BrClNO3/c19-13-6-7-15(14(20)10-13)24-18(22)9-8-17-21-11-16(23-17)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeyCWPZHCXNLSSJGH-UHFFFAOYSA-N
MW406.66 g/mol
LogP5.30
Rot. Bonds5

About (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate

(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate (PubChem CID 16591931) has the molecular formula C18H13BrClNO3 and a molecular weight of 406.66 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
PubChem CID16591931
Molecular FormulaC18H13BrClNO3
Molecular Weight406.66 g/mol
Exact Mass404.98
IUPAC Name(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
SMILESO=C(CCc1ncc(-c2ccccc2)o1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H13BrClNO3/c19-13-6-7-15(14(20)10-13)24-18(22)9-8-17-21-11-16(23-17)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2
InChIKeyCWPZHCXNLSSJGH-UHFFFAOYSA-N
XLogP5.30
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.66
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16591932
N-(5-bromo-2-methoxyphenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55905133
N-(2,4-dibromophenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16591578
N-(3-bromophenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16590292
(4-bromo-2-chlorophenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012558
N-(2-chlorophenyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 16590370
3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride
CID 162401622
(4-methylphenyl) 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 30136027
N-[1-(2-chlorophenyl)ethyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51310753
N-methyl-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 51311777
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(5-phenyl-1,3-oxazol-2-yl)propanoate
CID 55496198
[2-methoxy-4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 36835094

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate (CID 16591931) is (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate is O=C(CCc1ncc(-c2ccccc2)o1)Oc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?
The InChIKey is CWPZHCXNLSSJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrClNO3/c19-13-6-7-15(14(20)10-13)24-18(22)9-8-17-21-11-16(23-17)12-4-2-1-3-5-12/h1-7,10-11H,8-9H2.
What are the key properties of (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate?
(4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate has a molecular weight of 406.66 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-chlorophenyl) 3-(5-phenyl-1,3-oxazol-2-yl)propanoate is sourced from PubChem (CID 16591931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).