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

C18H18O4 — CID 58652576

IUPAC2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(COC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H18O4/c1-13(15-5-3-2-4-6-15)12-22-18(21)10-8-14-7-9-16(19)17(20)11-14/h2-11,13,19-20H,12H2,1H3/b10-8+
InChIKeyNDKZWWYFJRBYAR-CSKARUKUSA-N
MW298.34 g/mol
LogP3.46
Rot. Bonds5

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

2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 58652576) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID58652576
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESCC(COC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C18H18O4/c1-13(15-5-3-2-4-6-15)12-22-18(21)10-8-14-7-9-16(19)17(20)11-14/h2-11,13,19-20H,12H2,1H3/b10-8+
InChIKeyNDKZWWYFJRBYAR-CSKARUKUSA-N
XLogP3.46
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 ≤ 53.46
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-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440795
4,5,6-tris[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-2-hydroxyhexanoic acid
CID 89200574
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11595696
methyl (2R)-2-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]-2-phenylacetate
CID 50992692
7-methyloctyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 130440796
7-methylnonyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371426
2-(2-methylphenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134140587
[1-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-3-hydroxypropan-2-yl] (E)-3-(4-hydroxy-3-methylphenyl)prop-2-enoate
CID 58223730

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 58652576) is 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is CC(COC(=O)/C=C/c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is NDKZWWYFJRBYAR-CSKARUKUSA-N. The full InChI is InChI=1S/C18H18O4/c1-13(15-5-3-2-4-6-15)12-22-18(21)10-8-14-7-9-16(19)17(20)11-14/h2-11,13,19-20H,12H2,1H3/b10-8+.
What are the key properties of 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 298.34 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 58652576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).