(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

C18H12BrClFNO3 — CID 16591932

IUPAC(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H12BrClFNO3/c19-12-3-6-15(14(20)9-12)25-18(23)8-7-17-22-10-16(24-17)11-1-4-13(21)5-2-11/h1-6,9-10H,7-8H2
InChIKeyZSYCIJOAQRGPKA-UHFFFAOYSA-N
MW424.65 g/mol
LogP5.43
Rot. Bonds5

About (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate

(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (PubChem CID 16591932) has the molecular formula C18H12BrClFNO3 and a molecular weight of 424.65 g/mol. Its IUPAC name is (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.

Molecular Properties

Compound Name(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
PubChem CID16591932
Molecular FormulaC18H12BrClFNO3
Molecular Weight424.65 g/mol
Exact Mass422.97
IUPAC Name(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
SMILESO=C(CCc1ncc(-c2ccc(F)cc2)o1)Oc1ccc(Br)cc1Cl
InChIInChI=1S/C18H12BrClFNO3/c19-12-3-6-15(14(20)9-12)25-18(23)8-7-17-22-10-16(24-17)11-1-4-13(21)5-2-11/h1-6,9-10H,7-8H2
InChIKeyZSYCIJOAQRGPKA-UHFFFAOYSA-N
XLogP5.43
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.65
LogP ≤ 55.43
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-phenyl-1,3-oxazol-2-yl)propanoate
CID 16591931
(2-chloro-4-cyanophenyl) 3-[5-(4-chlorophenyl)-1,3-oxazol-2-yl]propanoate
CID 16601271
(2-chloro-4-fluorophenyl)methyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490902
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490406
3-[5-(4-bromophenyl)-1,3-oxazol-2-yl]propanoyl fluoride
CID 162401622
N-(3,4-dichlorophenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 16590384
N-(2,5-dichlorophenyl)-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanamide
CID 51511272
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 46695065
(4-methylphenyl) 3-[5-(4-methylphenyl)-1,3-oxazol-2-yl]propanoate
CID 30136027
[5-(4-fluorophenyl)-1,3-oxazol-2-yl]methyl 2-amino-5-bromobenzoate
CID 16592037
phenacyl 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate
CID 42490600
N-[(3,4-dimethoxyphenyl)methyl]-3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]-N-methylpropanamide
CID 18145565

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The IUPAC name of (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate (CID 16591932) is (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate.
What is the SMILES notation for (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The canonical SMILES for (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is O=C(CCc1ncc(-c2ccc(F)cc2)o1)Oc1ccc(Br)cc1Cl.
What is the InChIKey of (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
The InChIKey is ZSYCIJOAQRGPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrClFNO3/c19-12-3-6-15(14(20)9-12)25-18(23)8-7-17-22-10-16(24-17)11-1-4-13(21)5-2-11/h1-6,9-10H,7-8H2.
What are the key properties of (4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate?
(4-bromo-2-chlorophenyl) 3-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate has a molecular weight of 424.65 g/mol, XLogP of 5.43, 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-(4-fluorophenyl)-1,3-oxazol-2-yl]propanoate is sourced from PubChem (CID 16591932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).