ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate

C20H20O8 — CID 162890361

IUPACethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
SMILESCCOC(=O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20O8/c1-2-27-20(26)11-18(13-5-7-15(22)17(24)10-13)28-19(25)8-4-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3
InChIKeyHGNBCZFZBKBJMT-UHFFFAOYSA-N
MW388.37 g/mol
LogP2.76
Rot. Bonds7

About ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate

ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate (PubChem CID 162890361) has the molecular formula C20H20O8 and a molecular weight of 388.37 g/mol. Its IUPAC name is ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate.

Molecular Properties

Compound Nameethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
PubChem CID162890361
Molecular FormulaC20H20O8
Molecular Weight388.37 g/mol
Exact Mass388.12
IUPAC Nameethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate
SMILESCCOC(=O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1
InChIInChI=1S/C20H20O8/c1-2-27-20(26)11-18(13-5-7-15(22)17(24)10-13)28-19(25)8-4-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3
InChIKeyHGNBCZFZBKBJMT-UHFFFAOYSA-N
XLogP2.76
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.37
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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'}

Analyze ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate with MolForge

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Related Compounds

(3R)-3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid
CID 163185213
[1-(3,4-dihydroxyphenyl)-2-methoxy-2-oxoethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 57344911
methyl 3-(3,4-dihydroxyphenyl)-3-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy-2-methylpropanoate
CID 177249033
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-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
ethyl 3-(3-hydroxy-4-methylphenyl)prop-2-enoate
CID 169480077
[2-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]-3-hydroxypropyl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 76707767
nonan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 75576335
pentadecan-2-yl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 145371433

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate?
The IUPAC name of ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate (CID 162890361) is ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate.
What is the SMILES notation for ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate?
The canonical SMILES for ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate is CCOC(=O)CC(OC(=O)C=Cc1ccc(O)c(O)c1)c1ccc(O)c(O)c1.
What is the InChIKey of ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate?
The InChIKey is HGNBCZFZBKBJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O8/c1-2-27-20(26)11-18(13-5-7-15(22)17(24)10-13)28-19(25)8-4-12-3-6-14(21)16(23)9-12/h3-10,18,21-24H,2,11H2,1H3.
What are the key properties of ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate?
ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate has a molecular weight of 388.37 g/mol, XLogP of 2.76, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dihydroxyphenyl)-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propanoate is sourced from PubChem (CID 162890361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).