2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid

C18H14ClNO3 — CID 3061214

IUPAC2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1
InChIInChI=1S/C18H14ClNO3/c1-11(18(21)22)12-2-4-13(5-3-12)16-10-17(23-20-16)14-6-8-15(19)9-7-14/h2-11H,1H3,(H,21,22)
InChIKeyZQDTVSMQYRGCRV-UHFFFAOYSA-N
MW327.77 g/mol
LogP4.85
Rot. Bonds4

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

2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid (PubChem CID 3061214) has the molecular formula C18H14ClNO3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid
PubChem CID3061214
Molecular FormulaC18H14ClNO3
Molecular Weight327.77 g/mol
Exact Mass327.07
IUPAC Name2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid
SMILESCC(C(=O)O)c1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1
InChIInChI=1S/C18H14ClNO3/c1-11(18(21)22)12-2-4-13(5-3-12)16-10-17(23-20-16)14-6-8-15(19)9-7-14/h2-11H,1H3,(H,21,22)
InChIKeyZQDTVSMQYRGCRV-UHFFFAOYSA-N
XLogP4.85
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid (CID 3061214) is 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid is CC(C(=O)O)c1ccc(-c2cc(-c3ccc(Cl)cc3)on2)cc1.
What is the InChIKey of 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid?
The InChIKey is ZQDTVSMQYRGCRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClNO3/c1-11(18(21)22)12-2-4-13(5-3-12)16-10-17(23-20-16)14-6-8-15(19)9-7-14/h2-11H,1H3,(H,21,22).
What are the key properties of 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid?
2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid has a molecular weight of 327.77 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-chlorophenyl)-1,2-oxazol-3-yl]phenyl]propanoic acid is sourced from PubChem (CID 3061214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).