ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate

C31H30F6O4 — CID 10120993

About ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate

ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate (PubChem CID 10120993) has the molecular formula C31H30F6O4 and a molecular weight of 580.57 g/mol. Its IUPAC name is ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
• PubChem CID: 10120993
• Molecular Formula: C31H30F6O4
• Molecular Weight: 580.57 g/mol
• Exact Mass: 580.20
• IUPAC Name: ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
• SMILES: CCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)OCC
• InChI: InChI=1S/C31H30F6O4/c1-4-39-28(29(38)40-5-2)16-21-6-12-27(13-7-21)41-15-14-20(3)22-8-10-23(11-9-22)24-17-25(30(32,33)34)19-26(18-24)31(35,36)37/h6-14,17-19,28H,4-5,15-16H2,1-3H3/b20-14+
• InChIKey: JRZRZZKUXZNYMJ-XSFVSMFZSA-N
• XLogP: 8.38
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.57
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?

The IUPAC name of ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate (CID 10120993) is ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate.

What is the SMILES notation for ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?

The canonical SMILES for ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate is CCOC(=O)C(Cc1ccc(OC/C=C(\C)c2ccc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)cc1)OCC.

What is the InChIKey of ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?

The InChIKey is JRZRZZKUXZNYMJ-XSFVSMFZSA-N. The full InChI is InChI=1S/C31H30F6O4/c1-4-39-28(29(38)40-5-2)16-21-6-12-27(13-7-21)41-15-14-20(3)22-8-10-23(11-9-22)24-17-25(30(32,33)34)19-26(18-24)31(35,36)37/h6-14,17-19,28H,4-5,15-16H2,1-3H3/b20-14+.

What are the key properties of ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate?

ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate has a molecular weight of 580.57 g/mol, XLogP of 8.38, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[(E)-3-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate is sourced from PubChem (CID 10120993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).