(2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid

C27H28O4 — CID 10093355

IUPAC(2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28O4/c1-3-30-26(27(28)29)19-21-9-15-25(16-10-21)31-18-17-20(2)22-11-13-24(14-12-22)23-7-5-4-6-8-23/h4-17,26H,3,18-19H2,1-2H3,(H,28,29)/b20-17+/t26-/m0/s1
InChIKeyIARLQHYKUDROPT-GDNFTRMYSA-N
MW416.52 g/mol
LogP5.87
Rot. Bonds10

About (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid (PubChem CID 10093355) has the molecular formula C27H28O4 and a molecular weight of 416.52 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
PubChem CID10093355
Molecular FormulaC27H28O4
Molecular Weight416.52 g/mol
Exact Mass416.20
IUPAC Name(2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O
InChIInChI=1S/C27H28O4/c1-3-30-26(27(28)29)19-21-9-15-25(16-10-21)31-18-17-20(2)22-11-13-24(14-12-22)23-7-5-4-6-8-23/h4-17,26H,3,18-19H2,1-2H3,(H,28,29)/b20-17+/t26-/m0/s1
InChIKeyIARLQHYKUDROPT-GDNFTRMYSA-N
XLogP5.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.52
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid (CID 10093355) is (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OC/C=C(\C)c2ccc(-c3ccccc3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
The InChIKey is IARLQHYKUDROPT-GDNFTRMYSA-N. The full InChI is InChI=1S/C27H28O4/c1-3-30-26(27(28)29)19-21-9-15-25(16-10-21)31-18-17-20(2)22-11-13-24(14-12-22)23-7-5-4-6-8-23/h4-17,26H,3,18-19H2,1-2H3,(H,28,29)/b20-17+/t26-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid has a molecular weight of 416.52 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[(E)-3-(4-phenylphenyl)but-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 10093355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).