(2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid

C22H22O4 — CID 11393977

IUPAC(2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H22O4/c1-2-25-21(22(23)24)17-19-12-14-20(15-13-19)26-16-8-4-7-11-18-9-5-3-6-10-18/h3-6,8-10,12-15,21H,2,16-17H2,1H3,(H,23,24)/b8-4+/t21-/m0/s1
InChIKeyLTZUJPUCWXJTSU-VPVJOJIASA-N
MW350.41 g/mol
LogP3.71
Rot. Bonds8

About (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid (PubChem CID 11393977) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid
PubChem CID11393977
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name(2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O
InChIInChI=1S/C22H22O4/c1-2-25-21(22(23)24)17-19-12-14-20(15-13-19)26-16-8-4-7-11-18-9-5-3-6-10-18/h3-6,8-10,12-15,21H,2,16-17H2,1H3,(H,23,24)/b8-4+/t21-/m0/s1
InChIKeyLTZUJPUCWXJTSU-VPVJOJIASA-N
XLogP3.71
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid (CID 11393977) is (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OC/C=C/C#Cc2ccccc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid?
The InChIKey is LTZUJPUCWXJTSU-VPVJOJIASA-N. The full InChI is InChI=1S/C22H22O4/c1-2-25-21(22(23)24)17-19-12-14-20(15-13-19)26-16-8-4-7-11-18-9-5-3-6-10-18/h3-6,8-10,12-15,21H,2,16-17H2,1H3,(H,23,24)/b8-4+/t21-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[(E)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid has a molecular weight of 350.41 g/mol, XLogP of 3.71, 8 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)-5-phenylpent-2-en-4-ynoxy]phenyl]propanoic acid is sourced from PubChem (CID 11393977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).