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

C34H31NO3 — CID 10164032

IUPAC3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H31NO3/c1-24-32(35-33(38-24)30-12-6-3-7-13-30)14-8-9-25-15-17-26(18-16-25)23-31(34(36)37)29-21-19-28(20-22-29)27-10-4-2-5-11-27/h2-7,10-13,15-22,31H,8-9,14,23H2,1H3,(H,36,37)
InChIKeyYCJCCXANVWILMI-UHFFFAOYSA-N
MW501.63 g/mol
LogP7.90
Rot. Bonds10

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

3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid (PubChem CID 10164032) has the molecular formula C34H31NO3 and a molecular weight of 501.63 g/mol. Its IUPAC name is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid.

Molecular Properties

Compound Name3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid
PubChem CID10164032
Molecular FormulaC34H31NO3
Molecular Weight501.63 g/mol
Exact Mass501.23
IUPAC Name3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid
SMILESCc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C34H31NO3/c1-24-32(35-33(38-24)30-12-6-3-7-13-30)14-8-9-25-15-17-26(18-16-25)23-31(34(36)37)29-21-19-28(20-22-29)27-10-4-2-5-11-27/h2-7,10-13,15-22,31H,8-9,14,23H2,1H3,(H,36,37)
InChIKeyYCJCCXANVWILMI-UHFFFAOYSA-N
XLogP7.90
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 57.90
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-(4-phenylphenyl)propanoic acid?
The IUPAC name of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid (CID 10164032) is 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid.
What is the SMILES notation for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid?
The canonical SMILES for 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid is Cc1oc(-c2ccccc2)nc1CCCc1ccc(CC(C(=O)O)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid?
The InChIKey is YCJCCXANVWILMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO3/c1-24-32(35-33(38-24)30-12-6-3-7-13-30)14-8-9-25-15-17-26(18-16-25)23-31(34(36)37)29-21-19-28(20-22-29)27-10-4-2-5-11-27/h2-7,10-13,15-22,31H,8-9,14,23H2,1H3,(H,36,37).
What are the key properties of 3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid?
3-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propyl]phenyl]-2-(4-phenylphenyl)propanoic acid has a molecular weight of 501.63 g/mol, XLogP of 7.90, 10 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-(4-phenylphenyl)propanoic acid is sourced from PubChem (CID 10164032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).