(E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C23H25BF3NO4 — CID 142365758

IUPAC(E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1(C)OB(c2ccc(CONC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C23H25BF3NO4/c1-21(2)22(3,4)32-24(31-21)19-12-7-17(8-13-19)15-30-28-20(29)14-9-16-5-10-18(11-6-16)23(25,26)27/h5-14H,15H2,1-4H3,(H,28,29)/b14-9+
InChIKeyHWWXPPRCTWNHAP-NTEUORMPSA-N
MW447.26 g/mol
LogP4.27
Rot. Bonds6

About (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 142365758) has the molecular formula C23H25BF3NO4 and a molecular weight of 447.26 g/mol. Its IUPAC name is (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID142365758
Molecular FormulaC23H25BF3NO4
Molecular Weight447.26 g/mol
Exact Mass447.18
IUPAC Name(E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCC1(C)OB(c2ccc(CONC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C
InChIInChI=1S/C23H25BF3NO4/c1-21(2)22(3,4)32-24(31-21)19-12-7-17(8-13-19)15-30-28-20(29)14-9-16-5-10-18(11-6-16)23(25,26)27/h5-14H,15H2,1-4H3,(H,28,29)/b14-9+
InChIKeyHWWXPPRCTWNHAP-NTEUORMPSA-N
XLogP4.27
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]prop-2-enamide
CID 142365709
4,4,5,5-tetramethyl-2-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3,2-dioxaborolane
CID 113249369
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[[4-(trifluoromethyl)phenyl]methoxy]pyridine
CID 71302196
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enamide
CID 170798915
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[[4-(trifluoromethyl)phenyl]methyl]pyrazole-1-carboxamide
CID 154815383
(E)-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]but-3-enoic acid
CID 141496580
(E)-3-(4-ethoxyphenyl)-N-phenylmethoxyprop-2-enamide
CID 9227515
4-(dimethylamino)-N-[7-oxo-7-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxyamino]heptyl]benzamide
CID 142365740
4-(4-chloro-2-methylphenoxy)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]butanamide
CID 142365809
methyl (2S)-2-amino-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 75487352
3,3-dimethylbutyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 159311137
(E)-N-(4-tert-butylphenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 7914020

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 142365758) is (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is CC1(C)OB(c2ccc(CONC(=O)/C=C/c3ccc(C(F)(F)F)cc3)cc2)OC1(C)C.
What is the InChIKey of (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is HWWXPPRCTWNHAP-NTEUORMPSA-N. The full InChI is InChI=1S/C23H25BF3NO4/c1-21(2)22(3,4)32-24(31-21)19-12-7-17(8-13-19)15-30-28-20(29)14-9-16-5-10-18(11-6-16)23(25,26)27/h5-14H,15H2,1-4H3,(H,28,29)/b14-9+.
What are the key properties of (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 447.26 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 142365758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).