(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

C16H14O4 — CID 131667625

IUPAC(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)C=Cc2ccc(O)c(O)c2)c([2H])c1[2H]
InChIInChI=1S/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2/i1D,2D,3D,4D,5D
InChIKeyWWVKQTNONPWVEL-RALIUCGRSA-N
MW275.31 g/mol
LogP2.85
Rot. Bonds4

About (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate

(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 131667625) has the molecular formula C16H14O4 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID131667625
Molecular FormulaC16H14O4
Molecular Weight275.31 g/mol
Exact Mass275.12
IUPAC Name(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILES[2H]c1c([2H])c([2H])c(COC(=O)C=Cc2ccc(O)c(O)c2)c([2H])c1[2H]
InChIInChI=1S/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2/i1D,2D,3D,4D,5D
InChIKeyWWVKQTNONPWVEL-RALIUCGRSA-N
XLogP2.85
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.85
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

(2,3,4,5,6-pentadeuteriophenyl)methyl 3-phenylprop-2-enoate
CID 131878214
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6438779
(4-hydroxy-3-methoxyphenyl)methyl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 175420100
[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-(4-chlorophenyl)ethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 134155491
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-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 131667625) is (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is [2H]c1c([2H])c([2H])c(COC(=O)C=Cc2ccc(O)c(O)c2)c([2H])c1[2H].
What is the InChIKey of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is WWVKQTNONPWVEL-RALIUCGRSA-N. The full InChI is InChI=1S/C16H14O4/c17-14-8-6-12(10-15(14)18)7-9-16(19)20-11-13-4-2-1-3-5-13/h1-10,17-18H,11H2/i1D,2D,3D,4D,5D.
What are the key properties of (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate?
(2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 275.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentadeuteriophenyl)methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 131667625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).