3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid

C28H30O4 — CID 146319133

IUPAC3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCC/C=C/c1cccc([C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C28H30O4/c29-26(21-23-11-3-1-4-12-23)25-15-9-13-22(20-25)10-5-2-8-19-32-27-16-7-6-14-24(27)17-18-28(30)31/h1,3-7,9-16,20,26,29H,2,8,17-19,21H2,(H,30,31)/b10-5+/t26-/m0/s1
InChIKeyZMVYWNTWJSRMIE-CLVJJCCZSA-N
MW430.54 g/mol
LogP5.85
Rot. Bonds12

About 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid

3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid (PubChem CID 146319133) has the molecular formula C28H30O4 and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
PubChem CID146319133
Molecular FormulaC28H30O4
Molecular Weight430.54 g/mol
Exact Mass430.21
IUPAC Name3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCCC/C=C/c1cccc([C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C28H30O4/c29-26(21-23-11-3-1-4-12-23)25-15-9-13-22(20-25)10-5-2-8-19-32-27-16-7-6-14-24(27)17-18-28(30)31/h1,3-7,9-16,20,26,29H,2,8,17-19,21H2,(H,30,31)/b10-5+/t26-/m0/s1
InChIKeyZMVYWNTWJSRMIE-CLVJJCCZSA-N
XLogP5.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.54
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid (CID 146319133) is 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCCC/C=C/c1cccc([C@@H](O)Cc2ccccc2)c1.
What is the InChIKey of 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
The InChIKey is ZMVYWNTWJSRMIE-CLVJJCCZSA-N. The full InChI is InChI=1S/C28H30O4/c29-26(21-23-11-3-1-4-12-23)25-15-9-13-22(20-25)10-5-2-8-19-32-27-16-7-6-14-24(27)17-18-28(30)31/h1,3-7,9-16,20,26,29H,2,8,17-19,21H2,(H,30,31)/b10-5+/t26-/m0/s1.
What are the key properties of 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid has a molecular weight of 430.54 g/mol, XLogP of 5.85, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E)-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 146319133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).