(E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid

C36H32FNO6 — CID 11599645

About (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid

(E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid (PubChem CID 11599645) has the molecular formula C36H32FNO6 and a molecular weight of 593.65 g/mol. Its IUPAC name is (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid
• PubChem CID: 11599645
• Molecular Formula: C36H32FNO6
• Molecular Weight: 593.65 g/mol
• Exact Mass: 593.22
• IUPAC Name: (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid
• SMILES: COc1ccc(OCc2nc(-c3ccccc3)oc2C)c(/C=C/CCC(Oc2ccc(-c3ccc(F)cc3)cc2)C(=O)O)c1
• InChI: InChI=1S/C36H32FNO6/c1-24-32(38-35(43-24)27-8-4-3-5-9-27)23-42-33-21-20-31(41-2)22-28(33)10-6-7-11-34(36(39)40)44-30-18-14-26(15-19-30)25-12-16-29(37)17-13-25/h3-6,8-10,12-22,34H,7,11,23H2,1-2H3,(H,39,40)/b10-6+
• InChIKey: JYPWFWCHJZUXFO-UXBLZVDNSA-N
• XLogP: 8.37
• TPSA: 91.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.65
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid?

The IUPAC name of (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid (CID 11599645) is (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid.

What is the SMILES notation for (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid?

The canonical SMILES for (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid is COc1ccc(OCc2nc(-c3ccccc3)oc2C)c(/C=C/CCC(Oc2ccc(-c3ccc(F)cc3)cc2)C(=O)O)c1.

What is the InChIKey of (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid?

The InChIKey is JYPWFWCHJZUXFO-UXBLZVDNSA-N. The full InChI is InChI=1S/C36H32FNO6/c1-24-32(38-35(43-24)27-8-4-3-5-9-27)23-42-33-21-20-31(41-2)22-28(33)10-6-7-11-34(36(39)40)44-30-18-14-26(15-19-30)25-12-16-29(37)17-13-25/h3-6,8-10,12-22,34H,7,11,23H2,1-2H3,(H,39,40)/b10-6+.

What are the key properties of (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid?

(E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid has a molecular weight of 593.65 g/mol, XLogP of 8.37, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[4-(4-fluorophenyl)phenoxy]-6-[5-methoxy-2-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]hex-5-enoic acid is sourced from PubChem (CID 11599645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).