benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate

C26H27NO4Si — CID 122214445

IUPACbenzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate
SMILESC[Si](C)(/C=C/C(NC(=O)OCc1ccccc1)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C26H27NO4Si/c1-32(2,22-11-7-4-8-12-22)16-15-23(21-13-14-24-25(17-21)31-19-30-24)27-26(28)29-18-20-9-5-3-6-10-20/h3-17,23H,18-19H2,1-2H3,(H,27,28)/b16-15+
InChIKeyCCUVKRLXQHWUJH-FOCLMDBBSA-N
MW445.59 g/mol
LogP5.09
Rot. Bonds7

About benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate

benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate (PubChem CID 122214445) has the molecular formula C26H27NO4Si and a molecular weight of 445.59 g/mol. Its IUPAC name is benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate
PubChem CID122214445
Molecular FormulaC26H27NO4Si
Molecular Weight445.59 g/mol
Exact Mass445.17
IUPAC Namebenzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate
SMILESC[Si](C)(/C=C/C(NC(=O)OCc1ccccc1)c1ccc2c(c1)OCO2)c1ccccc1
InChIInChI=1S/C26H27NO4Si/c1-32(2,22-11-7-4-8-12-22)16-15-23(21-13-14-24-25(17-21)31-19-30-24)27-26(28)29-18-20-9-5-3-6-10-20/h3-17,23H,18-19H2,1-2H3,(H,27,28)/b16-15+
InChIKeyCCUVKRLXQHWUJH-FOCLMDBBSA-N
XLogP5.09
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(E)-3-[dimethyl(phenyl)silyl]-1-(2-methoxyphenyl)prop-2-enyl]carbamate
CID 122214437
3-(1,3-benzodioxol-5-yl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 13232594
benzyl N-[1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]carbamate
CID 17443048
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-(4-phenylpiperazin-1-yl)ethyl]carbamate
CID 18574675
5-(1,3-benzodioxol-5-ylamino)-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 146629659
benzyl 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 5136102
benzyl N-[2-(1,3-benzodioxol-5-yl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 16802895
benzyl 3-(1,3-benzodioxol-5-yl)-2-oxopropanoate
CID 134392561
benzyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 139746707
benzyl 2-(1,3-benzodioxole-5-carbonylamino)-3-oxo-3-phenylpropanoate
CID 44557732
benzyl N-[3-(1,3-benzodioxol-5-ylamino)-3-oxopropyl]carbamate
CID 110370640
(2S)-3-(dimethylamino)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 11747521

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate?
The IUPAC name of benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate (CID 122214445) is benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate.
What is the SMILES notation for benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate?
The canonical SMILES for benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate is C[Si](C)(/C=C/C(NC(=O)OCc1ccccc1)c1ccc2c(c1)OCO2)c1ccccc1.
What is the InChIKey of benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate?
The InChIKey is CCUVKRLXQHWUJH-FOCLMDBBSA-N. The full InChI is InChI=1S/C26H27NO4Si/c1-32(2,22-11-7-4-8-12-22)16-15-23(21-13-14-24-25(17-21)31-19-30-24)27-26(28)29-18-20-9-5-3-6-10-20/h3-17,23H,18-19H2,1-2H3,(H,27,28)/b16-15+.
What are the key properties of benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate?
benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate has a molecular weight of 445.59 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-1-(1,3-benzodioxol-5-yl)-3-[dimethyl(phenyl)silyl]prop-2-enyl]carbamate is sourced from PubChem (CID 122214445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).