(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid

C13H15BO3 — CID 68649281

IUPAC(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCOC1(B(O)O)CC=CC=C1c1ccccc1
InChIInChI=1S/C13H15BO3/c1-17-13(14(15)16)10-6-5-9-12(13)11-7-3-2-4-8-11/h2-9,15-16H,10H2,1H3
InChIKeyMVACXBINKFJXNS-UHFFFAOYSA-N
MW230.07 g/mol
LogP1.43
Rot. Bonds3

About (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid

(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid (PubChem CID 68649281) has the molecular formula C13H15BO3 and a molecular weight of 230.07 g/mol. Its IUPAC name is (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid.

Molecular Properties

Compound Name(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
PubChem CID68649281
Molecular FormulaC13H15BO3
Molecular Weight230.07 g/mol
Exact Mass230.11
IUPAC Name(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid
SMILESCOC1(B(O)O)CC=CC=C1c1ccccc1
InChIInChI=1S/C13H15BO3/c1-17-13(14(15)16)10-6-5-9-12(13)11-7-3-2-4-8-11/h2-9,15-16H,10H2,1H3
InChIKeyMVACXBINKFJXNS-UHFFFAOYSA-N
XLogP1.43
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.07
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methoxy-2-phenylcyclohexa-2,4-diene-1-carboxylic acid
CID 70161917
2-phenyl-1-prop-1-en-2-ylcyclohexa-2,4-dien-1-ol
CID 175574219
1-(methylamino)-2-phenylcyclohexa-2,4-dien-1-ol
CID 175545397
ethyl (1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl) carbonate
CID 174779093
1-iodo-2-phenylcyclohexa-2,4-dien-1-amine
CID 175287153
2-(1-hydroxy-2-phenylcyclohexa-2,4-dien-1-yl)phenol
CID 70208336
1-methyl-2-phenylcyclohexa-2,4-diene-1-carbaldehyde
CID 71317478
1,2-diphenylcyclohexa-2,4-dien-1-amine
CID 141027674
(4S)-1,4-dimethyl-2,5-diphenylbicyclo[2.2.2]octa-2,5-diene
CID 134946237
3-[(1R)-1-amino-2-phenylcyclohexa-2,4-dien-1-yl]propan-1-ol
CID 141425095
6,6-diisocyanato-1-phenylcyclohexa-1,3-diene
CID 87061261
[2-(4-ethylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]boronic acid
CID 151882628

Frequently Asked Questions

What is the IUPAC name of (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The IUPAC name of (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid (CID 68649281) is (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid.
What is the SMILES notation for (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The canonical SMILES for (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid is COC1(B(O)O)CC=CC=C1c1ccccc1.
What is the InChIKey of (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
The InChIKey is MVACXBINKFJXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BO3/c1-17-13(14(15)16)10-6-5-9-12(13)11-7-3-2-4-8-11/h2-9,15-16H,10H2,1H3.
What are the key properties of (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid?
(1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid has a molecular weight of 230.07 g/mol, XLogP of 1.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methoxy-2-phenylcyclohexa-2,4-dien-1-yl)boronic acid is sourced from PubChem (CID 68649281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).