[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate

C21H20O7 — CID 90833706

IUPAC[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OCC(O)COC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C21H20O7/c22-17-7-1-15(2-8-17)5-11-20(25)27-13-19(24)14-28-21(26)12-6-16-3-9-18(23)10-4-16/h1-12,19,22-24H,13-14H2
InChIKeyKBVRKOFXCCIDFX-UHFFFAOYSA-N
MW384.38 g/mol
LogP2.27
Rot. Bonds8

About [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate

[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 90833706) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID90833706
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Name[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(C=Cc1ccc(O)cc1)OCC(O)COC(=O)C=Cc1ccc(O)cc1
InChIInChI=1S/C21H20O7/c22-17-7-1-15(2-8-17)5-11-20(25)27-13-19(24)14-28-21(26)12-6-16-3-9-18(23)10-4-16/h1-12,19,22-24H,13-14H2
InChIKeyKBVRKOFXCCIDFX-UHFFFAOYSA-N
XLogP2.27
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2,3-dihydroxypropyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162945043
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
(2R)-2,3-bis[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy]propanoic acid
CID 143525430
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
[(2R)-2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 162851042
(3-acetyloxy-2-hydroxypropyl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 164575623
[2-acetyloxy-3-[3-(3,4-dihydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 71439405
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
[2-acetyloxy-3-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate
CID 67110798
2-[2-(dihydroxyamino)oxyethoxy]ethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 89047695
3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate (CID 90833706) is [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate is O=C(C=Cc1ccc(O)cc1)OCC(O)COC(=O)C=Cc1ccc(O)cc1.
What is the InChIKey of [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is KBVRKOFXCCIDFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c22-17-7-1-15(2-8-17)5-11-20(25)27-13-19(24)14-28-21(26)12-6-16-3-9-18(23)10-4-16/h1-12,19,22-24H,13-14H2.
What are the key properties of [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate?
[2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 384.38 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-(4-hydroxyphenyl)prop-2-enoyloxy]propyl] 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 90833706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).