2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C17H15ClO4 — CID 134155491

IUPAC2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO4/c18-14-5-1-12(2-6-14)9-10-22-17(21)8-4-13-3-7-15(19)16(20)11-13/h1-8,11,19-20H,9-10H2/b8-4+
InChIKeyRAJKQHZYWGTAEW-XBXARRHUSA-N
MW318.76 g/mol
LogP3.55
Rot. Bonds5

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

2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 134155491) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID134155491
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClO4/c18-14-5-1-12(2-6-14)9-10-22-17(21)8-4-13-3-7-15(19)16(20)11-13/h1-8,11,19-20H,9-10H2/b8-4+
InChIKeyRAJKQHZYWGTAEW-XBXARRHUSA-N
XLogP3.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Related Compounds

2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
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
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6438779
12-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]dodecanoic acid
CID 90816763
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
3-oxobutyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 101432870
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 134155491) is 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)OCCc1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is RAJKQHZYWGTAEW-XBXARRHUSA-N. The full InChI is InChI=1S/C17H15ClO4/c18-14-5-1-12(2-6-14)9-10-22-17(21)8-4-13-3-7-15(19)16(20)11-13/h1-8,11,19-20H,9-10H2/b8-4+.
What are the key properties of 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 318.76 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 134155491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).