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

C17H16O4 — CID 102321719

IUPAC2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1O)OCCc1ccccc1
InChIInChI=1S/C17H16O4/c18-15-8-6-14(16(19)12-15)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
InChIKeyUMRRXTOTJXDMOX-VQHVLOKHSA-N
MW284.31 g/mol
LogP2.90
Rot. Bonds5

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

2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 102321719) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
PubChem CID102321719
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1O)OCCc1ccccc1
InChIInChI=1S/C17H16O4/c18-15-8-6-14(16(19)12-15)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+
InChIKeyUMRRXTOTJXDMOX-VQHVLOKHSA-N
XLogP2.90
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tridecyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate
CID 130431542
2-phenylethyl (E)-but-2-enoate
CID 5354304
2-phenylethyl (E)-3-naphthalen-2-ylprop-2-enoate
CID 138558211
2-phenylethyl 4-phenylbut-2-enoate
CID 151426246
2-phenylethyl 3-(3,4-dihydroxy-5-nitrophenyl)prop-2-enoate
CID 75073984
3-[2-[3-(3,4,5-trihydroxyphenyl)prop-2-enoyloxy]ethyl]benzoic acid
CID 123218173
3-[2-[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]oxyethyl]benzoic acid
CID 72545181
(E)-1-(2,5-dihydroxyphenyl)-5-phenylpent-1-en-3-one
CID 155565163
2-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
2-phenylethyl (Z)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 92531543
2-phenylethyl (4E)-hexa-2,4-dienoate
CID 137320029
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate (CID 102321719) is 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1O)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is UMRRXTOTJXDMOX-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16O4/c18-15-8-6-14(16(19)12-15)7-9-17(20)21-11-10-13-4-2-1-3-5-13/h1-9,12,18-19H,10-11H2/b9-7+.
What are the key properties of 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate?
2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 284.31 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (E)-3-(2,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 102321719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).