[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate

C21H16O5 — CID 76698688

IUPAC[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
SMILESO=C(Oc1cc(O)cc(C=Cc2ccc(O)cc2)c1)c1ccccc1O
InChIInChI=1S/C21H16O5/c22-16-9-7-14(8-10-16)5-6-15-11-17(23)13-18(12-15)26-21(25)19-3-1-2-4-20(19)24/h1-13,22-24H
InChIKeyBTSSSRPPDDITGQ-UHFFFAOYSA-N
MW348.35 g/mol
LogP4.19
Rot. Bonds4

About [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate

[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate (PubChem CID 76698688) has the molecular formula C21H16O5 and a molecular weight of 348.35 g/mol. Its IUPAC name is [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
PubChem CID76698688
Molecular FormulaC21H16O5
Molecular Weight348.35 g/mol
Exact Mass348.10
IUPAC Name[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate
SMILESO=C(Oc1cc(O)cc(C=Cc2ccc(O)cc2)c1)c1ccccc1O
InChIInChI=1S/C21H16O5/c22-16-9-7-14(8-10-16)5-6-15-11-17(23)13-18(12-15)26-21(25)19-3-1-2-4-20(19)24/h1-13,22-24H
InChIKeyBTSSSRPPDDITGQ-UHFFFAOYSA-N
XLogP4.19
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate?
The IUPAC name of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate (CID 76698688) is [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate.
What is the SMILES notation for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate?
The canonical SMILES for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate is O=C(Oc1cc(O)cc(C=Cc2ccc(O)cc2)c1)c1ccccc1O.
What is the InChIKey of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate?
The InChIKey is BTSSSRPPDDITGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O5/c22-16-9-7-14(8-10-16)5-6-15-11-17(23)13-18(12-15)26-21(25)19-3-1-2-4-20(19)24/h1-13,22-24H.
What are the key properties of [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate?
[3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate has a molecular weight of 348.35 g/mol, XLogP of 4.19, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-(4-hydroxyphenyl)ethenyl]phenyl] 2-hydroxybenzoate is sourced from PubChem (CID 76698688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).