4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid

C39H33N3O3 — CID 101098774

About 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid

4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid (PubChem CID 101098774) has the molecular formula C39H33N3O3 and a molecular weight of 591.71 g/mol. Its IUPAC name is 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid.

Molecular Properties

• Compound Name: 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid
• PubChem CID: 101098774
• Molecular Formula: C39H33N3O3
• Molecular Weight: 591.71 g/mol
• Exact Mass: 591.25
• IUPAC Name: 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid
• SMILES: CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(C(=O)O)cc5)cc4)cc3)o2)cc1
• InChI: InChI=1S/C39H33N3O3/c1-39(2,3)32-21-17-30(18-22-32)37-41-40-36(45-37)29-15-11-27(12-16-29)9-10-28-13-23-34(24-14-28)42(33-7-5-4-6-8-33)35-25-19-31(20-26-35)38(43)44/h4-26H,1-3H3,(H,43,44)/b10-9+
• InChIKey: BVQRMUXZVISVHA-MDZDMXLPSA-N
• XLogP: 10.04
• TPSA: 79.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.71
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid?

The IUPAC name of 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid (CID 101098774) is 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid.

What is the SMILES notation for 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid?

The canonical SMILES for 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid is CC(C)(C)c1ccc(-c2nnc(-c3ccc(/C=C/c4ccc(N(c5ccccc5)c5ccc(C(=O)O)cc5)cc4)cc3)o2)cc1.

What is the InChIKey of 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid?

The InChIKey is BVQRMUXZVISVHA-MDZDMXLPSA-N. The full InChI is InChI=1S/C39H33N3O3/c1-39(2,3)32-21-17-30(18-22-32)37-41-40-36(45-37)29-15-11-27(12-16-29)9-10-28-13-23-34(24-14-28)42(33-7-5-4-6-8-33)35-25-19-31(20-26-35)38(43)44/h4-26H,1-3H3,(H,43,44)/b10-9+.

What are the key properties of 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid?

4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid has a molecular weight of 591.71 g/mol, XLogP of 10.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(N-[4-[(E)-2-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenyl]ethenyl]phenyl]anilino)benzoic acid is sourced from PubChem (CID 101098774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).