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

C12H12ClNO3 — CID 115062262

IUPAC3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(c2ccc(Cl)cc2)CO1
InChIInChI=1S/C12H12ClNO3/c13-9-3-1-8(2-4-9)10-7-17-11(14-10)5-6-12(15)16/h1-4,10H,5-7H2,(H,15,16)
InChIKeyRWHDZFIEAHCQDV-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.67
Rot. Bonds4

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

3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid (PubChem CID 115062262) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
PubChem CID115062262
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(c2ccc(Cl)cc2)CO1
InChIInChI=1S/C12H12ClNO3/c13-9-3-1-8(2-4-9)10-7-17-11(14-10)5-6-12(15)16/h1-4,10H,5-7H2,(H,15,16)
InChIKeyRWHDZFIEAHCQDV-UHFFFAOYSA-N
XLogP2.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.68
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid (CID 115062262) is 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid is O=C(O)CCC1=NC(c2ccc(Cl)cc2)CO1.
What is the InChIKey of 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is RWHDZFIEAHCQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-9-3-1-8(2-4-9)10-7-17-11(14-10)5-6-12(15)16/h1-4,10H,5-7H2,(H,15,16).
What are the key properties of 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid?
3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 253.68 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-4,5-dihydro-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 115062262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).