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

C17H14O5 — CID 162739375

IUPAC(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H14O5/c18-14-8-6-13(10-15(14)19)7-9-16(20)22-17(21)11-12-4-2-1-3-5-12/h1-10,18-19H,11H2/b9-7+
InChIKeyZZCGTDGBCMRCOZ-VQHVLOKHSA-N
MW298.29 g/mol
LogP2.42
Rot. Bonds4

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

(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 162739375) has the molecular formula C17H14O5 and a molecular weight of 298.29 g/mol. Its IUPAC name is (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID162739375
Molecular FormulaC17H14O5
Molecular Weight298.29 g/mol
Exact Mass298.08
IUPAC Name(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)OC(=O)Cc1ccccc1
InChIInChI=1S/C17H14O5/c18-14-8-6-13(10-15(14)19)7-9-16(20)22-17(21)11-12-4-2-1-3-5-12/h1-10,18-19H,11H2/b9-7+
InChIKeyZZCGTDGBCMRCOZ-VQHVLOKHSA-N
XLogP2.42
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-benzyl-3-(3,4-dihydroxyphenyl)prop-2-enamide
CID 23275357
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
4-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2,3-dihydroxy-4-oxobutanoic acid
CID 172807489
2-phenylselanylethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 11595696
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6438779
2-phenylpropyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 58652576
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
(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
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
bis(1,1'-biphenyl);carbonic acid;(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 174847074

Frequently Asked Questions

What is the IUPAC name of (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 162739375) is (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)OC(=O)Cc1ccccc1.
What is the InChIKey of (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is ZZCGTDGBCMRCOZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C17H14O5/c18-14-8-6-13(10-15(14)19)7-9-16(20)22-17(21)11-12-4-2-1-3-5-12/h1-10,18-19H,11H2/b9-7+.
What are the key properties of (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 298.29 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162739375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).