2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid

C31H36O5 — CID 10117177

About 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid (PubChem CID 10117177) has the molecular formula C31H36O5 and a molecular weight of 488.62 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
• PubChem CID: 10117177
• Molecular Formula: C31H36O5
• Molecular Weight: 488.62 g/mol
• Exact Mass: 488.26
• IUPAC Name: 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid
• SMILES: CCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cc(C(C)C)ccc3OC)cc2)cc1)C(=O)O
• InChI: InChI=1S/C31H36O5/c1-6-35-30(31(32)33)19-23-7-14-27(15-8-23)36-18-17-22(4)24-9-11-25(12-10-24)28-20-26(21(2)3)13-16-29(28)34-5/h7-17,20-21,30H,6,18-19H2,1-5H3,(H,32,33)/b22-17+
• InChIKey: LOERYORPRJDONH-OQKWZONESA-N
• XLogP: 7.00
• TPSA: 64.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.62
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?

The IUPAC name of 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid (CID 10117177) is 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?

The canonical SMILES for 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OC/C=C(\C)c2ccc(-c3cc(C(C)C)ccc3OC)cc2)cc1)C(=O)O.

What is the InChIKey of 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?

The InChIKey is LOERYORPRJDONH-OQKWZONESA-N. The full InChI is InChI=1S/C31H36O5/c1-6-35-30(31(32)33)19-23-7-14-27(15-8-23)36-18-17-22(4)24-9-11-25(12-10-24)28-20-26(21(2)3)13-16-29(28)34-5/h7-17,20-21,30H,6,18-19H2,1-5H3,(H,32,33)/b22-17+.

What are the key properties of 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid?

2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid has a molecular weight of 488.62 g/mol, XLogP of 7.00, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-3-[4-[(E)-3-[4-(2-methoxy-5-propan-2-ylphenyl)phenyl]but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 10117177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).