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

C18H18O4 — CID 134140587

IUPAC2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCc1ccccc1CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O4/c1-13-4-2-3-5-15(13)10-11-22-18(21)9-7-14-6-8-16(19)17(20)12-14/h2-9,12,19-20H,10-11H2,1H3/b9-7+
InChIKeyLMHRYDJCAIXEIS-VQHVLOKHSA-N
MW298.34 g/mol
LogP3.21
Rot. Bonds5

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

2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 134140587) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID134140587
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCc1ccccc1CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIInChI=1S/C18H18O4/c1-13-4-2-3-5-15(13)10-11-22-18(21)9-7-14-6-8-16(19)17(20)12-14/h2-9,12,19-20H,10-11H2,1H3/b9-7+
InChIKeyLMHRYDJCAIXEIS-VQHVLOKHSA-N
XLogP3.21
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.21
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
2-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11595696
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-(4-hydroxy-3-methylphenyl)ethyl (Z)-3-phenylprop-2-enoate
CID 165006275
(2E)-2-[(3,4-dihydroxyphenyl)methylidene]-4-phenylbutanoic acid;2-phenylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 175919948
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 134140587) is 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is Cc1ccccc1CCOC(=O)/C=C/c1ccc(O)c(O)c1.
What is the InChIKey of 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is LMHRYDJCAIXEIS-VQHVLOKHSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-4-2-3-5-15(13)10-11-22-18(21)9-7-14-6-8-16(19)17(20)12-14/h2-9,12,19-20H,10-11H2,1H3/b9-7+.
What are the key properties of 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 134140587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).