[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid

C18H21BO6 — CID 11544706

IUPAC[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1B(O)O
InChIInChI=1S/C18H21BO6/c1-22-15-8-7-12(9-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,20-21H,1-4H3/b6-5-
InChIKeyQRZLVZGNSKRASS-WAYWQWQTSA-N
MW344.17 g/mol
LogP1.57
Rot. Bonds7

About [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid

[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid (PubChem CID 11544706) has the molecular formula C18H21BO6 and a molecular weight of 344.17 g/mol. Its IUPAC name is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid
PubChem CID11544706
Molecular FormulaC18H21BO6
Molecular Weight344.17 g/mol
Exact Mass344.14
IUPAC Name[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid
SMILESCOc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1B(O)O
InChIInChI=1S/C18H21BO6/c1-22-15-8-7-12(9-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,20-21H,1-4H3/b6-5-
InChIKeyQRZLVZGNSKRASS-WAYWQWQTSA-N
XLogP1.57
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid?
The IUPAC name of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid (CID 11544706) is [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid.
What is the SMILES notation for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid?
The canonical SMILES for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid is COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1B(O)O.
What is the InChIKey of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid?
The InChIKey is QRZLVZGNSKRASS-WAYWQWQTSA-N. The full InChI is InChI=1S/C18H21BO6/c1-22-15-8-7-12(9-14(15)19(20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11,20-21H,1-4H3/b6-5-.
What are the key properties of [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid?
[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid has a molecular weight of 344.17 g/mol, XLogP of 1.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]boronic acid is sourced from PubChem (CID 11544706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).