[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid

C18H19BO6 — CID 155809898

IUPAC[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C18H19BO6/c1-23-16-11-18(25-3)17(24-2)10-13(16)7-8-15(20)12-5-4-6-14(9-12)19(21)22/h4-11,21-22H,1-3H3/b8-7+
InChIKeyJTQNAWJLFQYKQH-BQYQJAHWSA-N
MW342.16 g/mol
LogP1.29
Rot. Bonds7

About [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid

[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid (PubChem CID 155809898) has the molecular formula C18H19BO6 and a molecular weight of 342.16 g/mol. Its IUPAC name is [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
PubChem CID155809898
Molecular FormulaC18H19BO6
Molecular Weight342.16 g/mol
Exact Mass342.13
IUPAC Name[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
SMILESCOc1cc(OC)c(OC)cc1/C=C/C(=O)c1cccc(B(O)O)c1
InChIInChI=1S/C18H19BO6/c1-23-16-11-18(25-3)17(24-2)10-13(16)7-8-15(20)12-5-4-6-14(9-12)19(21)22/h4-11,21-22H,1-3H3/b8-7+
InChIKeyJTQNAWJLFQYKQH-BQYQJAHWSA-N
XLogP1.29
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 87055749
(E)-1-(2,3-dihydro-1H-inden-5-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 8832164
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
1-(3,4-dichlorophenyl)-3-(2,3-dimethoxyphenyl)prop-2-en-1-one
CID 5063512
(E)-1-(4-prop-2-enoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 59084049
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
3-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)prop-2-en-1-one
CID 2860349
(E)-1-(1-methylpyrazol-4-yl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 19543246
(E)-3-(4,5-dimethoxy-2-nitrophenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448255
(E)-1-(3-aminophenyl)-3-(5-bromo-4-hydroxy-2-methoxyphenyl)prop-2-en-1-one
CID 54583805
1-(3-chlorophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84855155
1-(3-bromophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 84848649

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
The IUPAC name of [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid (CID 155809898) is [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
The canonical SMILES for [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid is COc1cc(OC)c(OC)cc1/C=C/C(=O)c1cccc(B(O)O)c1.
What is the InChIKey of [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
The InChIKey is JTQNAWJLFQYKQH-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19BO6/c1-23-16-11-18(25-3)17(24-2)10-13(16)7-8-15(20)12-5-4-6-14(9-12)19(21)22/h4-11,21-22H,1-3H3/b8-7+.
What are the key properties of [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
[3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid has a molecular weight of 342.16 g/mol, XLogP of 1.29, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid is sourced from PubChem (CID 155809898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).