3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid

C12H8Cl3NO3 — CID 70113261

IUPAC3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1oc(Cl)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl3NO3/c13-7-2-1-6(5-8(7)14)11-9(3-4-10(17)18)19-12(15)16-11/h1-2,5H,3-4H2,(H,17,18)
InChIKeyUGKKZHBFVJQTBS-UHFFFAOYSA-N
MW320.56 g/mol
LogP4.32
Rot. Bonds4

About 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid

3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid (PubChem CID 70113261) has the molecular formula C12H8Cl3NO3 and a molecular weight of 320.56 g/mol. Its IUPAC name is 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid
PubChem CID70113261
Molecular FormulaC12H8Cl3NO3
Molecular Weight320.56 g/mol
Exact Mass318.96
IUPAC Name3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid
SMILESO=C(O)CCc1oc(Cl)nc1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H8Cl3NO3/c13-7-2-1-6(5-8(7)14)11-9(3-4-10(17)18)19-12(15)16-11/h1-2,5H,3-4H2,(H,17,18)
InChIKeyUGKKZHBFVJQTBS-UHFFFAOYSA-N
XLogP4.32
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.56
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid (CID 70113261) is 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid is O=C(O)CCc1oc(Cl)nc1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid?
The InChIKey is UGKKZHBFVJQTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3NO3/c13-7-2-1-6(5-8(7)14)11-9(3-4-10(17)18)19-12(15)16-11/h1-2,5H,3-4H2,(H,17,18).
What are the key properties of 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid?
3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid has a molecular weight of 320.56 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(3,4-dichlorophenyl)-1,3-oxazol-5-yl]propanoic acid is sourced from PubChem (CID 70113261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).