2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate

C17H16O5 — CID 5468520

IUPAC2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)OCCc1ccccc1
InChIInChI=1S/C17H16O5/c18-14-10-13(11-15(19)17(14)21)6-7-16(20)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-19,21H,8-9H2/b7-6+
InChIKeyCOUZOAATCDRXRK-VOTSOKGWSA-N
MW300.31 g/mol
LogP2.60
Rot. Bonds5

About 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate

2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate (PubChem CID 5468520) has the molecular formula C17H16O5 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
PubChem CID5468520
Molecular FormulaC17H16O5
Molecular Weight300.31 g/mol
Exact Mass300.10
IUPAC Name2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1cc(O)c(O)c(O)c1)OCCc1ccccc1
InChIInChI=1S/C17H16O5/c18-14-10-13(11-15(19)17(14)21)6-7-16(20)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-19,21H,8-9H2/b7-6+
InChIKeyCOUZOAATCDRXRK-VOTSOKGWSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate (CID 5468520) is 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1cc(O)c(O)c(O)c1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
The InChIKey is COUZOAATCDRXRK-VOTSOKGWSA-N. The full InChI is InChI=1S/C17H16O5/c18-14-10-13(11-15(19)17(14)21)6-7-16(20)22-9-8-12-4-2-1-3-5-12/h1-7,10-11,18-19,21H,8-9H2/b7-6+.
What are the key properties of 2-phenylethyl (E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoate?
2-phenylethyl (E)-3-(3,4,5-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-(3,4,5-trihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5468520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).