benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C24H27BF3NO5 — CID 170813365

IUPACbenzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(C(F)(F)F)ccc2O)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H27BF3NO5/c1-22(2)23(3,4)34-25(33-22)19(13-17-12-18(24(26,27)28)10-11-20(17)30)14-29-21(31)32-15-16-8-6-5-7-9-16/h5-13,30H,14-15H2,1-4H3,(H,29,31)
InChIKeyGLYNQGFKSGSSCP-UHFFFAOYSA-N
MW477.29 g/mol
LogP5.35
Rot. Bonds6

About benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813365) has the molecular formula C24H27BF3NO5 and a molecular weight of 477.29 g/mol. Its IUPAC name is benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813365
Molecular FormulaC24H27BF3NO5
Molecular Weight477.29 g/mol
Exact Mass477.19
IUPAC Namebenzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(C(F)(F)F)ccc2O)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C24H27BF3NO5/c1-22(2)23(3,4)34-25(33-22)19(13-17-12-18(24(26,27)28)10-11-20(17)30)14-29-21(31)32-15-16-8-6-5-7-9-16/h5-13,30H,14-15H2,1-4H3,(H,29,31)
InChIKeyGLYNQGFKSGSSCP-UHFFFAOYSA-N
XLogP5.35
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.29
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[3-[2-fluoro-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813305
benzyl N-[3-(5-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812447
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
tert-butyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810107
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-[2-fluoro-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813306
4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813257
benzyl N-[3-(2-chloro-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812456
4-fluoro-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813099
benzyl N-[3-[2-chloro-5-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813840
benzyl N-[3-(2-formyl-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812715
benzyl N-[3-[2-fluoro-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813603

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813365) is benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc(C(F)(F)F)ccc2O)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is GLYNQGFKSGSSCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BF3NO5/c1-22(2)23(3,4)34-25(33-22)19(13-17-12-18(24(26,27)28)10-11-20(17)30)14-29-21(31)32-15-16-8-6-5-7-9-16/h5-13,30H,14-15H2,1-4H3,(H,29,31).
What are the key properties of benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 477.29 g/mol, XLogP of 5.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[2-hydroxy-5-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).