[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid

C18H20BNO2 — CID 10017260

IUPAC[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
SMILESCN(C)c1ccc(/C=C/C=C/c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C18H20BNO2/c1-20(2)18-13-9-16(10-14-18)6-4-3-5-15-7-11-17(12-8-15)19(21)22/h3-14,21-22H,1-2H3/b5-3+,6-4+
InChIKeyUTSDCMUOJRPRPC-GGWOSOGESA-N
MW293.18 g/mol
LogP2.16
Rot. Bonds5

About [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid

[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid (PubChem CID 10017260) has the molecular formula C18H20BNO2 and a molecular weight of 293.18 g/mol. Its IUPAC name is [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
PubChem CID10017260
Molecular FormulaC18H20BNO2
Molecular Weight293.18 g/mol
Exact Mass293.16
IUPAC Name[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
SMILESCN(C)c1ccc(/C=C/C=C/c2ccc(B(O)O)cc2)cc1
InChIInChI=1S/C18H20BNO2/c1-20(2)18-13-9-16(10-14-18)6-4-3-5-15-7-11-17(12-8-15)19(21)22/h3-14,21-22H,1-2H3/b5-3+,6-4+
InChIKeyUTSDCMUOJRPRPC-GGWOSOGESA-N
XLogP2.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.18
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]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

N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
CID 81222717
4-[(1E,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 10821548
[(2Z,4E,6E)-7-[4-(dimethylamino)phenyl]hepta-2,4,6-trienylidene]azanium
CID 143521893
acetonitrile;[4-(dimethylamino)phenyl]boronic acid
CID 159831802
4-[(1Z,3E)-4-fluorobuta-1,3-dienyl]-N,N-dimethylaniline
CID 101097546
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
[(2E,4E)-5-[4-(dimethylamino)phenyl]penta-2,4-dienylidene]-dimethylazanium
CID 134924887
N,N-dimethyl-4-[(1E,3E,5E)-6-(1-methylpyridin-1-ium-4-yl)hexa-1,3,5-trienyl]aniline
CID 20657517
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716

Frequently Asked Questions

What is the IUPAC name of [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid?
The IUPAC name of [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid (CID 10017260) is [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid.
What is the SMILES notation for [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid?
The canonical SMILES for [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid is CN(C)c1ccc(/C=C/C=C/c2ccc(B(O)O)cc2)cc1.
What is the InChIKey of [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid?
The InChIKey is UTSDCMUOJRPRPC-GGWOSOGESA-N. The full InChI is InChI=1S/C18H20BNO2/c1-20(2)18-13-9-16(10-14-18)6-4-3-5-15-7-11-17(12-8-15)19(21)22/h3-14,21-22H,1-2H3/b5-3+,6-4+.
What are the key properties of [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid?
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid has a molecular weight of 293.18 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid is sourced from PubChem (CID 10017260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).