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

C28H30O5 — CID 153399381

IUPAC3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCC[C@@H](O)/C=C/c1cccc([C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C28H30O5/c29-25(17-18-33-27-12-5-4-10-23(27)14-16-28(31)32)15-13-22-9-6-11-24(19-22)26(30)20-21-7-2-1-3-8-21/h1-13,15,19,25-26,29-30H,14,16-18,20H2,(H,31,32)/b15-13+/t25-,26-/m0/s1
InChIKeyIKVIGLXFCNQSJZ-AWCUSTNKSA-N
MW446.54 g/mol
LogP4.82
Rot. Bonds12

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

3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid (PubChem CID 153399381) has the molecular formula C28H30O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
PubChem CID153399381
Molecular FormulaC28H30O5
Molecular Weight446.54 g/mol
Exact Mass446.21
IUPAC Name3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccccc1OCC[C@@H](O)/C=C/c1cccc([C@@H](O)Cc2ccccc2)c1
InChIInChI=1S/C28H30O5/c29-25(17-18-33-27-12-5-4-10-23(27)14-16-28(31)32)15-13-22-9-6-11-24(19-22)26(30)20-21-7-2-1-3-8-21/h1-13,15,19,25-26,29-30H,14,16-18,20H2,(H,31,32)/b15-13+/t25-,26-/m0/s1
InChIKeyIKVIGLXFCNQSJZ-AWCUSTNKSA-N
XLogP4.82
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid (CID 153399381) is 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid is O=C(O)CCc1ccccc1OCC[C@@H](O)/C=C/c1cccc([C@@H](O)Cc2ccccc2)c1.
What is the InChIKey of 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
The InChIKey is IKVIGLXFCNQSJZ-AWCUSTNKSA-N. The full InChI is InChI=1S/C28H30O5/c29-25(17-18-33-27-12-5-4-10-23(27)14-16-28(31)32)15-13-22-9-6-11-24(19-22)26(30)20-21-7-2-1-3-8-21/h1-13,15,19,25-26,29-30H,14,16-18,20H2,(H,31,32)/b15-13+/t25-,26-/m0/s1.
What are the key properties of 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid?
3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid has a molecular weight of 446.54 g/mol, XLogP of 4.82, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(E,3R)-3-hydroxy-5-[3-[(1S)-1-hydroxy-2-phenylethyl]phenyl]pent-4-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 153399381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).