3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid

C28H27NO3 — CID 10137230

IUPAC3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H27NO3/c1-20-26(29-27(32-20)24-12-6-3-7-13-24)14-8-9-21-15-17-22(18-16-21)19-25(28(30)31)23-10-4-2-5-11-23/h2-7,10-13,15-18,25H,8-9,14,19H2,1H3,(H,30,31)
InChIKeyOSSJMBVEKCHVPM-UHFFFAOYSA-N
MW425.53 g/mol
LogP6.24
Rot. Bonds9

About 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid

3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid (PubChem CID 10137230) has the molecular formula C28H27NO3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid
PubChem CID10137230
Molecular FormulaC28H27NO3
Molecular Weight425.53 g/mol
Exact Mass425.20
IUPAC Name3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1
InChIInChI=1S/C28H27NO3/c1-20-26(29-27(32-20)24-12-6-3-7-13-24)14-8-9-21-15-17-22(18-16-21)19-25(28(30)31)23-10-4-2-5-11-23/h2-7,10-13,15-18,25H,8-9,14,19H2,1H3,(H,30,31)
InChIKeyOSSJMBVEKCHVPM-UHFFFAOYSA-N
XLogP6.24
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid?
The IUPAC name of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid (CID 10137230) is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid?
The canonical SMILES for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid is Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid?
The InChIKey is OSSJMBVEKCHVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27NO3/c1-20-26(29-27(32-20)24-12-6-3-7-13-24)14-8-9-21-15-17-22(18-16-21)19-25(28(30)31)23-10-4-2-5-11-23/h2-7,10-13,15-18,25H,8-9,14,19H2,1H3,(H,30,31).
What are the key properties of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid?
3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid has a molecular weight of 425.53 g/mol, XLogP of 6.24, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-phenylpropanoic acid is sourced from PubChem (CID 10137230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).