(2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid

C21H24O4 — CID 71461648

IUPAC(2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid
SMILESCCO[C@H](Cc1ccc(OCC/C=C/c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24O4/c1-2-24-20(21(22)23)16-18-11-13-19(14-12-18)25-15-7-6-10-17-8-4-3-5-9-17/h3-6,8-14,20H,2,7,15-16H2,1H3,(H,22,23)/b10-6+/t20-/m1/s1
InChIKeyATOJSKIVMIIENM-CLOLKSBNSA-N
MW340.42 g/mol
LogP4.20
Rot. Bonds10

About (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid

(2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid (PubChem CID 71461648) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid
PubChem CID71461648
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name(2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid
SMILESCCO[C@H](Cc1ccc(OCC/C=C/c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C21H24O4/c1-2-24-20(21(22)23)16-18-11-13-19(14-12-18)25-15-7-6-10-17-8-4-3-5-9-17/h3-6,8-14,20H,2,7,15-16H2,1H3,(H,22,23)/b10-6+/t20-/m1/s1
InChIKeyATOJSKIVMIIENM-CLOLKSBNSA-N
XLogP4.20
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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CID 10405953
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CID 61434
Benzeneacetic acid, 4-ethoxy-
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(2S)-2-(4-ethylphenoxy)-3-phenylpropanoic acid
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid?
The IUPAC name of (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid (CID 71461648) is (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid.
What is the SMILES notation for (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid?
The canonical SMILES for (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid is CCO[C@H](Cc1ccc(OCC/C=C/c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid?
The InChIKey is ATOJSKIVMIIENM-CLOLKSBNSA-N. The full InChI is InChI=1S/C21H24O4/c1-2-24-20(21(22)23)16-18-11-13-19(14-12-18)25-15-7-6-10-17-8-4-3-5-9-17/h3-6,8-14,20H,2,7,15-16H2,1H3,(H,22,23)/b10-6+/t20-/m1/s1.
What are the key properties of (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid?
(2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid has a molecular weight of 340.42 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-ethoxy-3-[4-[(E)-4-phenylbut-3-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 71461648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).