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

C17H16O4Se — CID 11595696

IUPAC2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCC[Se]c1ccccc1
InChIInChI=1S/C17H16O4Se/c18-15-8-6-13(12-16(15)19)7-9-17(20)21-10-11-22-14-4-2-1-3-5-14/h1-9,12,18-19H,10-11H2/b9-7+
InChIKeySDEDVQTYMKGVQX-VQHVLOKHSA-N
MW363.27 g/mol
LogP2.10
Rot. Bonds6

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

2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 11595696) has the molecular formula C17H16O4Se and a molecular weight of 363.27 g/mol. Its IUPAC name is 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID11595696
Molecular FormulaC17H16O4Se
Molecular Weight363.27 g/mol
Exact Mass364.02
IUPAC Name2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCC[Se]c1ccccc1
InChIInChI=1S/C17H16O4Se/c18-15-8-6-13(12-16(15)19)7-9-17(20)21-10-11-22-14-4-2-1-3-5-14/h1-9,12,18-19H,10-11H2/b9-7+
InChIKeySDEDVQTYMKGVQX-VQHVLOKHSA-N
XLogP2.10
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134140587
decyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71391747
hentriacontyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 71375800
heptyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 12034742
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491

Frequently Asked Questions

What is the IUPAC name of 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 11595696) is 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)OCC[Se]c1ccccc1.
What is the InChIKey of 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is SDEDVQTYMKGVQX-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H16O4Se/c18-15-8-6-13(12-16(15)19)7-9-17(20)21-10-11-22-14-4-2-1-3-5-14/h1-9,12,18-19H,10-11H2/b9-7+.
What are the key properties of 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 363.27 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 11595696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).