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

C21H20O4 — CID 135304959

IUPAC(E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid
SMILESC=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
InChIInChI=1S/C21H20O4/c1-2-6-18-12-9-17(10-13-20(22)23)15-19(18)25-21(24)14-11-16-7-4-3-5-8-16/h2-5,7-10,12-13,15H,1,6,11,14H2,(H,22,23)/b13-10+
InChIKeyZOHPZUKIGRAWDC-JLHYYAGUSA-N
MW336.39 g/mol
LogP4.05
Rot. Bonds8

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

(E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid (PubChem CID 135304959) has the molecular formula C21H20O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid
PubChem CID135304959
Molecular FormulaC21H20O4
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name(E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid
SMILESC=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1
InChIInChI=1S/C21H20O4/c1-2-6-18-12-9-17(10-13-20(22)23)15-19(18)25-21(24)14-11-16-7-4-3-5-8-16/h2-5,7-10,12-13,15H,1,6,11,14H2,(H,22,23)/b13-10+
InChIKeyZOHPZUKIGRAWDC-JLHYYAGUSA-N
XLogP4.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid (CID 135304959) is (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid is C=CCc1ccc(/C=C/C(=O)O)cc1OC(=O)CCc1ccccc1.
What is the InChIKey of (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid?
The InChIKey is ZOHPZUKIGRAWDC-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H20O4/c1-2-6-18-12-9-17(10-13-20(22)23)15-19(18)25-21(24)14-11-16-7-4-3-5-8-16/h2-5,7-10,12-13,15H,1,6,11,14H2,(H,22,23)/b13-10+.
What are the key properties of (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid?
(E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid has a molecular weight of 336.39 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3-phenylpropanoyloxy)-4-prop-2-enylphenyl]prop-2-enoic acid is sourced from PubChem (CID 135304959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).