3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid

C19H20O3 — CID 16738033

IUPAC3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid
SMILESC/C=C/COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H20O3/c1-2-3-13-22-17-11-9-16(10-12-17)18(14-19(20)21)15-7-5-4-6-8-15/h2-12,18H,13-14H2,1H3,(H,20,21)/b3-2+
InChIKeyCLSXBGUPDTZCGA-NSCUHMNNSA-N
MW296.37 g/mol
LogP4.25
Rot. Bonds7

About 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid

3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid (PubChem CID 16738033) has the molecular formula C19H20O3 and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid
PubChem CID16738033
Molecular FormulaC19H20O3
Molecular Weight296.37 g/mol
Exact Mass296.14
IUPAC Name3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid
SMILESC/C=C/COc1ccc(C(CC(=O)O)c2ccccc2)cc1
InChIInChI=1S/C19H20O3/c1-2-3-13-22-17-11-9-16(10-12-17)18(14-19(20)21)15-7-5-4-6-8-15/h2-12,18H,13-14H2,1H3,(H,20,21)/b3-2+
InChIKeyCLSXBGUPDTZCGA-NSCUHMNNSA-N
XLogP4.25
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid?
The IUPAC name of 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid (CID 16738033) is 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid?
The canonical SMILES for 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid is C/C=C/COc1ccc(C(CC(=O)O)c2ccccc2)cc1.
What is the InChIKey of 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid?
The InChIKey is CLSXBGUPDTZCGA-NSCUHMNNSA-N. The full InChI is InChI=1S/C19H20O3/c1-2-3-13-22-17-11-9-16(10-12-17)18(14-19(20)21)15-7-5-4-6-8-15/h2-12,18H,13-14H2,1H3,(H,20,21)/b3-2+.
What are the key properties of 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid?
3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid has a molecular weight of 296.37 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-but-2-enoxy]phenyl]-3-phenylpropanoic acid is sourced from PubChem (CID 16738033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).