4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide

C16H22BNO3 — CID 170798915

IUPAC4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
SMILESCC1(C)OB(c2ccc(C=CCC(N)=O)cc2)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)13-10-8-12(9-11-13)6-5-7-14(18)19/h5-6,8-11H,7H2,1-4H3,(H2,18,19)
InChIKeyRDZPIXYXXLOJSP-UHFFFAOYSA-N
MW287.17 g/mol
LogP1.87
Rot. Bonds4

About 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide

4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide (PubChem CID 170798915) has the molecular formula C16H22BNO3 and a molecular weight of 287.17 g/mol. Its IUPAC name is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide.

Molecular Properties

Compound Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
PubChem CID170798915
Molecular FormulaC16H22BNO3
Molecular Weight287.17 g/mol
Exact Mass287.17
IUPAC Name4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
SMILESCC1(C)OB(c2ccc(C=CCC(N)=O)cc2)OC1(C)C
InChIInChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)13-10-8-12(9-11-13)6-5-7-14(18)19/h5-6,8-11H,7H2,1-4H3,(H2,18,19)
InChIKeyRDZPIXYXXLOJSP-UHFFFAOYSA-N
XLogP1.87
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
2-[4-(3-chloroprop-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169478276
2-[4-(4-bromobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170498438
2-[4-(4-chlorobut-1-enyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170500133
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
4-(4-tert-butylphenyl)but-3-enamide
CID 170798132
(1E,3Z,5Z)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexa-1,3,5-trien-1-ol
CID 177157847
4-(4-propan-2-ylphenyl)but-3-enamide
CID 170797717
4,4,5,5-tetramethyl-2-[4-(4-phenylbuta-1,3-dienyl)phenyl]-1,3,2-dioxaborolane
CID 123932763
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
4,4,5,5-tetramethyl-2-[4-(2-methylprop-1-enyl)phenyl]-1,3,2-dioxaborolane
CID 58150672

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide?
The IUPAC name of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide (CID 170798915) is 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide.
What is the SMILES notation for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide?
The canonical SMILES for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide is CC1(C)OB(c2ccc(C=CCC(N)=O)cc2)OC1(C)C.
What is the InChIKey of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide?
The InChIKey is RDZPIXYXXLOJSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BNO3/c1-15(2)16(3,4)21-17(20-15)13-10-8-12(9-11-13)6-5-7-14(18)19/h5-6,8-11H,7H2,1-4H3,(H2,18,19).
What are the key properties of 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide?
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide has a molecular weight of 287.17 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide is sourced from PubChem (CID 170798915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).