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

C25H27BF3NO6 — CID 170813653

IUPACbenzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(C=O)cc(OC(F)(F)F)c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H27BF3NO6/c1-23(2)24(3,4)36-26(35-23)20(14-30-22(32)33-16-17-8-6-5-7-9-17)11-18-10-19(15-31)13-21(12-18)34-25(27,28)29/h5-13,15H,14,16H2,1-4H3,(H,30,32)
InChIKeyPVGAHWZMKUBSNA-UHFFFAOYSA-N
MW505.30 g/mol
LogP5.34
Rot. Bonds8

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

benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813653) has the molecular formula C25H27BF3NO6 and a molecular weight of 505.30 g/mol. Its IUPAC name is benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813653
Molecular FormulaC25H27BF3NO6
Molecular Weight505.30 g/mol
Exact Mass505.19
IUPAC Namebenzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cc(C=O)cc(OC(F)(F)F)c2)CNC(=O)OCc2ccccc2)OC1(C)C
InChIInChI=1S/C25H27BF3NO6/c1-23(2)24(3,4)36-26(35-23)20(14-30-22(32)33-16-17-8-6-5-7-9-17)11-18-10-19(15-31)13-21(12-18)34-25(27,28)29/h5-13,15H,14,16H2,1-4H3,(H,30,32)
InChIKeyPVGAHWZMKUBSNA-UHFFFAOYSA-N
XLogP5.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.30
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
benzyl N-[3-(3-fluoro-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812389
benzyl N-[3-[2-chloro-6-(trifluoromethyl)-4-pyridinyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813841
benzyl N-[3-(3-chloro-5-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812721
benzyl N-[3-(3-ethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812777
benzyl N-[3-(3-chloro-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812423
benzyl N-[3-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[2-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 170813078
benzyl N-[3-(3-phenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813528
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-[4-methoxy-3-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813594
benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813128

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170813653) is benzyl N-[3-[3-formyl-5-(trifluoromethoxy)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-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cc(C=O)cc(OC(F)(F)F)c2)CNC(=O)OCc2ccccc2)OC1(C)C.
What is the InChIKey of benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is PVGAHWZMKUBSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BF3NO6/c1-23(2)24(3,4)36-26(35-23)20(14-30-22(32)33-16-17-8-6-5-7-9-17)11-18-10-19(15-31)13-21(12-18)34-25(27,28)29/h5-13,15H,14,16H2,1-4H3,(H,30,32).
What are the key properties of benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 505.30 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[3-formyl-5-(trifluoromethoxy)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).