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

C25H18N4O4 — CID 66579406

IUPAC4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H18N4O4/c1-15-21(26-25-28-27-23(32-25)19-5-3-2-4-6-19)22(33-29-15)18-11-7-16(8-12-18)17-9-13-20(14-10-17)24(30)31/h2-14H,1H3,(H,26,28)(H,30,31)
InChIKeyLKMQBULUVOCBOZ-UHFFFAOYSA-N
MW438.44 g/mol
LogP5.81
Rot. Bonds6

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

4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid (PubChem CID 66579406) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid
PubChem CID66579406
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC Name4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid
SMILESCc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1
InChIInChI=1S/C25H18N4O4/c1-15-21(26-25-28-27-23(32-25)19-5-3-2-4-6-19)22(33-29-15)18-11-7-16(8-12-18)17-9-13-20(14-10-17)24(30)31/h2-14H,1H3,(H,26,28)(H,30,31)
InChIKeyLKMQBULUVOCBOZ-UHFFFAOYSA-N
XLogP5.81
TPSA114.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid (CID 66579406) is 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid is Cc1noc(-c2ccc(-c3ccc(C(=O)O)cc3)cc2)c1Nc1nnc(-c2ccccc2)o1.
What is the InChIKey of 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid?
The InChIKey is LKMQBULUVOCBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N4O4/c1-15-21(26-25-28-27-23(32-25)19-5-3-2-4-6-19)22(33-29-15)18-11-7-16(8-12-18)17-9-13-20(14-10-17)24(30)31/h2-14H,1H3,(H,26,28)(H,30,31).
What are the key properties of 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid?
4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid has a molecular weight of 438.44 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-methyl-4-[(5-phenyl-1,3,4-oxadiazol-2-yl)amino]-1,2-oxazol-5-yl]phenyl]benzoic acid is sourced from PubChem (CID 66579406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).