4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid

C36H28F6N2O5 — CID 135979875

About 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid

4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid (PubChem CID 135979875) has the molecular formula C36H28F6N2O5 and a molecular weight of 682.62 g/mol. Its IUPAC name is 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid
• PubChem CID: 135979875
• Molecular Formula: C36H28F6N2O5
• Molecular Weight: 682.62 g/mol
• Exact Mass: 682.19
• IUPAC Name: 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid
• SMILES: O=C(O)c1ccc(CCC(/C=C/c2ccccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2ccc(-c3noc(=O)[nH]3)cc2)cc1
• InChI: InChI=1S/C36H28F6N2O5/c37-35(38,39)29-18-25(19-30(20-29)36(40,41)42)21-48-31-4-2-1-3-26(31)12-9-23(6-5-22-7-15-28(16-8-22)33(45)46)17-24-10-13-27(14-11-24)32-43-34(47)49-44-32/h1-4,7-16,18-20,23H,5-6,17,21H2,(H,45,46)(H,43,44,47)/b12-9+
• InChIKey: MQMIBTBNBPRGBQ-FMIVXFBMSA-N
• XLogP: 8.85
• TPSA: 105.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.62
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid?

The IUPAC name of 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid (CID 135979875) is 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid.

What is the SMILES notation for 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid?

The canonical SMILES for 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid is O=C(O)c1ccc(CCC(/C=C/c2ccccc2OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)Cc2ccc(-c3noc(=O)[nH]3)cc2)cc1.

What is the InChIKey of 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid?

The InChIKey is MQMIBTBNBPRGBQ-FMIVXFBMSA-N. The full InChI is InChI=1S/C36H28F6N2O5/c37-35(38,39)29-18-25(19-30(20-29)36(40,41)42)21-48-31-4-2-1-3-26(31)12-9-23(6-5-22-7-15-28(16-8-22)33(45)46)17-24-10-13-27(14-11-24)32-43-34(47)49-44-32/h1-4,7-16,18-20,23H,5-6,17,21H2,(H,45,46)(H,43,44,47)/b12-9+.

What are the key properties of 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid?

4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid has a molecular weight of 682.62 g/mol, XLogP of 8.85, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-5-[2-[[3,5-bis(trifluoromethyl)phenyl]methoxy]phenyl]-3-[[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]methyl]pent-4-enyl]benzoic acid is sourced from PubChem (CID 135979875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).