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

C18H19BO6 — CID 87055749

IUPAC[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
SMILESCOc1cc(/C=C/C(=O)c2cccc(B(O)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H19BO6/c1-23-16-9-12(10-17(24-2)18(16)25-3)7-8-15(20)13-5-4-6-14(11-13)19(21)22/h4-11,21-22H,1-3H3/b8-7+
InChIKeyWODCHXAHDIGWGT-BQYQJAHWSA-N
MW342.16 g/mol
LogP1.29
Rot. Bonds7

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

[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid (PubChem CID 87055749) has the molecular formula C18H19BO6 and a molecular weight of 342.16 g/mol. Its IUPAC name is [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
PubChem CID87055749
Molecular FormulaC18H19BO6
Molecular Weight342.16 g/mol
Exact Mass342.13
IUPAC Name[3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
SMILESCOc1cc(/C=C/C(=O)c2cccc(B(O)O)c2)cc(OC)c1OC
InChIInChI=1S/C18H19BO6/c1-23-16-9-12(10-17(24-2)18(16)25-3)7-8-15(20)13-5-4-6-14(11-13)19(21)22/h4-11,21-22H,1-3H3/b8-7+
InChIKeyWODCHXAHDIGWGT-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-(2,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid
CID 155809898
3-(3,4,5-trimethoxyphenyl)-1-[4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 71835462
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
(E)-1-(4-methoxy-3-methylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 10712323
(E)-1-(4-tert-butylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515639
3-(4-ethoxy-3,5-dimethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 76879740
3-[(E)-3-oxo-3-(3,4,5-trimethoxyphenyl)prop-1-enyl]benzaldehyde
CID 46226880
3-(3-chloro-4,5-dimethoxyphenyl)-1-naphthalen-2-ylprop-2-en-1-one
CID 5042284
3-(3-chloro-4,5-dimethoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 3980689
(E)-1-(3-methoxyphenyl)-3-(2,3,5-trimethoxyphenyl)prop-2-en-1-one
CID 70016951
(Z)-1-(2-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 92909031
(E)-3-(4-methoxyphenyl)-1-[3-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]prop-2-en-1-one
CID 6153080

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
The IUPAC name of [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid (CID 87055749) is [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
The canonical SMILES for [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid is COc1cc(/C=C/C(=O)c2cccc(B(O)O)c2)cc(OC)c1OC.
What is the InChIKey of [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
The InChIKey is WODCHXAHDIGWGT-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19BO6/c1-23-16-9-12(10-17(24-2)18(16)25-3)7-8-15(20)13-5-4-6-14(11-13)19(21)22/h4-11,21-22H,1-3H3/b8-7+.
What are the key properties of [3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid?
[3-[(E)-3-(3,4,5-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-(3,4,5-trimethoxyphenyl)prop-2-enoyl]phenyl]boronic acid is sourced from PubChem (CID 87055749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).