(E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid

C20H20O5 — CID 118714857

IUPAC(E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C20H20O5/c1-2-24-18-14-16(9-12-19(21)22)8-11-17(18)25-20(23)13-10-15-6-4-3-5-7-15/h3-9,11-12,14H,2,10,13H2,1H3,(H,21,22)/b12-9+
InChIKeyAJOOYPYYZAPQCL-FMIVXFBMSA-N
MW340.38 g/mol
LogP3.72
Rot. Bonds8

About (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid

(E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (PubChem CID 118714857) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
PubChem CID118714857
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name(E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid
SMILESCCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C20H20O5/c1-2-24-18-14-16(9-12-19(21)22)8-11-17(18)25-20(23)13-10-15-6-4-3-5-7-15/h3-9,11-12,14H,2,10,13H2,1H3,(H,21,22)/b12-9+
InChIKeyAJOOYPYYZAPQCL-FMIVXFBMSA-N
XLogP3.72
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid (CID 118714857) is (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is CCOc1cc(/C=C/C(=O)O)ccc1OC(=O)CCc1ccccc1.
What is the InChIKey of (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
The InChIKey is AJOOYPYYZAPQCL-FMIVXFBMSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-24-18-14-16(9-12-19(21)22)8-11-17(18)25-20(23)13-10-15-6-4-3-5-7-15/h3-9,11-12,14H,2,10,13H2,1H3,(H,21,22)/b12-9+.
What are the key properties of (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid?
(E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid has a molecular weight of 340.38 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-ethoxy-4-(3-phenylpropanoyloxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 118714857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).