2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate

C17H16O5 — CID 6293958

IUPAC2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1O)OCCc1ccccc1
InChIInChI=1S/C17H16O5/c18-14-8-6-13(16(20)17(14)21)7-9-15(19)22-11-10-12-4-2-1-3-5-12/h1-9,18,20-21H,10-11H2/b9-7+
InChIKeyFNEKXKSALYUCNS-VQHVLOKHSA-N
MW300.31 g/mol
LogP2.60
Rot. Bonds5

About 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate

2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate (PubChem CID 6293958) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate
PubChem CID6293958
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1O)OCCc1ccccc1
InChIInChI=1S/C17H16O5/c18-14-8-6-13(16(20)17(14)21)7-9-15(19)22-11-10-12-4-2-1-3-5-12/h1-9,18,20-21H,10-11H2/b9-7+
InChIKeyFNEKXKSALYUCNS-VQHVLOKHSA-N
XLogP2.60
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate 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 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate (CID 6293958) is 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate?
The InChIKey is FNEKXKSALYUCNS-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16O5/c18-14-8-6-13(16(20)17(14)21)7-9-15(19)22-11-10-12-4-2-1-3-5-12/h1-9,18,20-21H,10-11H2/b9-7+.
What are the key properties of 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate?
2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate has a molecular weight of 300.31 g/mol, XLogP of 2.60, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-3-(2,3,4-trihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 6293958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).