benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate

C23H26BrNO3 — CID 58812770

IUPACbenzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate
SMILESO=C(NC1CCC(OC/C(Br)=C/c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C23H26BrNO3/c24-20(15-18-7-3-1-4-8-18)17-27-22-13-11-21(12-14-22)25-23(26)28-16-19-9-5-2-6-10-19/h1-10,15,21-22H,11-14,16-17H2,(H,25,26)/b20-15-
InChIKeyBEJXMRZCZUGOSW-HKWRFOASSA-N
MW444.37 g/mol
LogP5.68
Rot. Bonds7

About benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate

benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate (PubChem CID 58812770) has the molecular formula C23H26BrNO3 and a molecular weight of 444.37 g/mol. Its IUPAC name is benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate
PubChem CID58812770
Molecular FormulaC23H26BrNO3
Molecular Weight444.37 g/mol
Exact Mass443.11
IUPAC Namebenzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate
SMILESO=C(NC1CCC(OC/C(Br)=C/c2ccccc2)CC1)OCc1ccccc1
InChIInChI=1S/C23H26BrNO3/c24-20(15-18-7-3-1-4-8-18)17-27-22-13-11-21(12-14-22)25-23(26)28-16-19-9-5-2-6-10-19/h1-10,15,21-22H,11-14,16-17H2,(H,25,26)/b20-15-
InChIKeyBEJXMRZCZUGOSW-HKWRFOASSA-N
XLogP5.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate
CID 58812735
benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
CID 10345017
benzyl N-(4-iodocyclohexyl)carbamate
CID 66569099
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
benzyl N-[4-(3-oxoprop-2-enyl)cyclohexyl]carbamate
CID 87766641
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
[4-(phenylmethoxycarbonylamino)cyclohexyl]methylazanium
CID 86306720
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[4-[2-(2-fluorophenyl)-2-hydroxyethoxy]cyclohexyl]carbamate
CID 58812750
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate (CID 58812770) is benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate is O=C(NC1CCC(OC/C(Br)=C/c2ccccc2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate?
The InChIKey is BEJXMRZCZUGOSW-HKWRFOASSA-N. The full InChI is InChI=1S/C23H26BrNO3/c24-20(15-18-7-3-1-4-8-18)17-27-22-13-11-21(12-14-22)25-23(26)28-16-19-9-5-2-6-10-19/h1-10,15,21-22H,11-14,16-17H2,(H,25,26)/b20-15-.
What are the key properties of benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate?
benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate has a molecular weight of 444.37 g/mol, XLogP of 5.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate is sourced from PubChem (CID 58812770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).