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

C27H22N4O4 — CID 51349029

IUPAC3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C27H22N4O4/c1-17-24(28-27-30-29-26(34-27)22-5-3-2-4-6-22)25(35-31-17)21-14-12-20(13-15-21)19-10-7-18(8-11-19)9-16-23(32)33/h2-8,10-15H,9,16H2,1H3,(H,28,30)(H,32,33)
InChIKeySSJPXICPFGJPNM-UHFFFAOYSA-N
MW466.50 g/mol
LogP6.13
Rot. Bonds8

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

3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (PubChem CID 51349029) has the molecular formula C27H22N4O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
PubChem CID51349029
Molecular FormulaC27H22N4O4
Molecular Weight466.50 g/mol
Exact Mass466.16
IUPAC Name3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid
SMILESCc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C27H22N4O4/c1-17-24(28-27-30-29-26(34-27)22-5-3-2-4-6-22)25(35-31-17)21-14-12-20(13-15-21)19-10-7-18(8-11-19)9-16-23(32)33/h2-8,10-15H,9,16H2,1H3,(H,28,30)(H,32,33)
InChIKeySSJPXICPFGJPNM-UHFFFAOYSA-N
XLogP6.13
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.50
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid (CID 51349029) is 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is Cc1noc(-c2ccc(-c3ccc(CCC(=O)O)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
The InChIKey is SSJPXICPFGJPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N4O4/c1-17-24(28-27-30-29-26(34-27)22-5-3-2-4-6-22)25(35-31-17)21-14-12-20(13-15-21)19-10-7-18(8-11-19)9-16-23(32)33/h2-8,10-15H,9,16H2,1H3,(H,28,30)(H,32,33).
What are the key properties of 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid?
3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid has a molecular weight of 466.50 g/mol, XLogP of 6.13, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]phenyl]propanoic acid is sourced from PubChem (CID 51349029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).