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

C25H30BNO6 — CID 170813128

IUPACbenzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)ccc1C=O
InChIInChI=1S/C25H30BNO6/c1-24(2)25(3,4)33-26(32-24)21(13-19-11-12-20(16-28)22(14-19)30-5)15-27-23(29)31-17-18-9-7-6-8-10-18/h6-14,16H,15,17H2,1-5H3,(H,27,29)
InChIKeyJGUDHAMZZFSRHT-UHFFFAOYSA-N
MW451.33 g/mol
LogP4.45
Rot. Bonds8

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

benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170813128) has the molecular formula C25H30BNO6 and a molecular weight of 451.33 g/mol. Its IUPAC name is benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170813128
Molecular FormulaC25H30BNO6
Molecular Weight451.33 g/mol
Exact Mass451.22
IUPAC Namebenzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)ccc1C=O
InChIInChI=1S/C25H30BNO6/c1-24(2)25(3,4)33-26(32-24)21(13-19-11-12-20(16-28)22(14-19)30-5)15-27-23(29)31-17-18-9-7-6-8-10-18/h6-14,16H,15,17H2,1-5H3,(H,27,29)
InChIKeyJGUDHAMZZFSRHT-UHFFFAOYSA-N
XLogP4.45
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.33
LogP ≤ 54.45
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-(3-fluoro-4-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812722
3-methoxy-4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813384
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-(6-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813472
benzyl N-[3-(2-chloroquinolin-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813494
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-[3-(7-hydroxynaphthalen-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813471
benzyl N-[3-(5-cyano-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813279
methyl (E)-3-[4-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoate
CID 170813583
benzyl N-[3-[4-(hydroxymethyl)-3-methylphenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812782
benzyl N-[3-(3-bromo-4-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813779
benzyl N-[3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813060

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of 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) is benzyl N-[3-(4-formyl-3-methoxyphenyl)-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-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)ccc1C=O.
What is the InChIKey of benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is JGUDHAMZZFSRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BNO6/c1-24(2)25(3,4)33-26(32-24)21(13-19-11-12-20(16-28)22(14-19)30-5)15-27-23(29)31-17-18-9-7-6-8-10-18/h6-14,16H,15,17H2,1-5H3,(H,27,29).
What are the key properties of benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 451.33 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-formyl-3-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170813128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).