(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid

C20H24O4 — CID 25107241

IUPAC(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(CCC(O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24O4/c1-2-24-19(20(22)23)14-16-10-8-15(9-11-16)12-13-18(21)17-6-4-3-5-7-17/h3-11,18-19,21H,2,12-14H2,1H3,(H,22,23)/t18?,19-/m0/s1
InChIKeyHFOVQASTMIIFQS-GGYWPGCISA-N
MW328.41 g/mol
LogP3.38
Rot. Bonds9

About (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid (PubChem CID 25107241) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid
PubChem CID25107241
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(CCC(O)c2ccccc2)cc1)C(=O)O
InChIInChI=1S/C20H24O4/c1-2-24-19(20(22)23)14-16-10-8-15(9-11-16)12-13-18(21)17-6-4-3-5-7-17/h3-11,18-19,21H,2,12-14H2,1H3,(H,22,23)/t18?,19-/m0/s1
InChIKeyHFOVQASTMIIFQS-GGYWPGCISA-N
XLogP3.38
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid (CID 25107241) is (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid is CCO[C@@H](Cc1ccc(CCC(O)c2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid?
The InChIKey is HFOVQASTMIIFQS-GGYWPGCISA-N. The full InChI is InChI=1S/C20H24O4/c1-2-24-19(20(22)23)14-16-10-8-15(9-11-16)12-13-18(21)17-6-4-3-5-7-17/h3-11,18-19,21H,2,12-14H2,1H3,(H,22,23)/t18?,19-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid has a molecular weight of 328.41 g/mol, XLogP of 3.38, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-(3-hydroxy-3-phenylpropyl)phenyl]propanoic acid is sourced from PubChem (CID 25107241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).