3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid

C27H26Cl2O4 — CID 18544038

About 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid

3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid (PubChem CID 18544038) has the molecular formula C27H26Cl2O4 and a molecular weight of 485.41 g/mol. Its IUPAC name is 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid.

Molecular Properties

• Compound Name: 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
• PubChem CID: 18544038
• Molecular Formula: C27H26Cl2O4
• Molecular Weight: 485.41 g/mol
• Exact Mass: 484.12
• IUPAC Name: 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
• SMILES: CCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1)C(=O)O
• InChI: InChI=1S/C27H26Cl2O4/c1-3-32-26(27(30)31)14-19-4-10-25(11-5-19)33-13-12-18(2)20-6-8-21(9-7-20)22-15-23(28)17-24(29)16-22/h4-12,15-17,26H,3,13-14H2,1-2H3,(H,30,31)/b18-12+
• InChIKey: CVWRSHGCTHVISM-LDADJPATSA-N
• XLogP: 7.17
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.41
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?

The IUPAC name of 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid (CID 18544038) is 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid.

What is the SMILES notation for 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?

The canonical SMILES for 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid is CCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1)C(=O)O.

What is the InChIKey of 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?

The InChIKey is CVWRSHGCTHVISM-LDADJPATSA-N. The full InChI is InChI=1S/C27H26Cl2O4/c1-3-32-26(27(30)31)14-19-4-10-25(11-5-19)33-13-12-18(2)20-6-8-21(9-7-20)22-15-23(28)17-24(29)16-22/h4-12,15-17,26H,3,13-14H2,1-2H3,(H,30,31)/b18-12+.

What are the key properties of 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid?

3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid has a molecular weight of 485.41 g/mol, XLogP of 7.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid is sourced from PubChem (CID 18544038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).