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

C12H12ClNO3 — CID 115062239

IUPAC2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
SMILESO=C(O)CC1=NC(Cc2ccccc2Cl)CO1
InChIInChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)5-9-7-17-11(14-9)6-12(15)16/h1-4,9H,5-7H2,(H,15,16)
InChIKeyOBQYKBUQMFRFMJ-UHFFFAOYSA-N
MW253.68 g/mol
LogP2.15
Rot. Bonds4

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

2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid (PubChem CID 115062239) has the molecular formula C12H12ClNO3 and a molecular weight of 253.68 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
PubChem CID115062239
Molecular FormulaC12H12ClNO3
Molecular Weight253.68 g/mol
Exact Mass253.05
IUPAC Name2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid
SMILESO=C(O)CC1=NC(Cc2ccccc2Cl)CO1
InChIInChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)5-9-7-17-11(14-9)6-12(15)16/h1-4,9H,5-7H2,(H,15,16)
InChIKeyOBQYKBUQMFRFMJ-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid?
The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid (CID 115062239) is 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid.
What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid?
The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid is O=C(O)CC1=NC(Cc2ccccc2Cl)CO1.
What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid?
The InChIKey is OBQYKBUQMFRFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClNO3/c13-10-4-2-1-3-8(10)5-9-7-17-11(14-9)6-12(15)16/h1-4,9H,5-7H2,(H,15,16).
What are the key properties of 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid?
2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid has a molecular weight of 253.68 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-chlorophenyl)methyl]-4,5-dihydro-1,3-oxazol-2-yl]acetic acid is sourced from PubChem (CID 115062239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).