benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate

C29H31NO3 — CID 58812735

IUPACbenzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate
SMILESCc1ccc(/C(=C\c2ccccc2)COC2CCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C29H31NO3/c1-22-12-14-25(15-13-22)26(18-23-8-4-2-5-9-23)21-32-28-17-16-27(19-28)30-29(31)33-20-24-10-6-3-7-11-24/h2-15,18,27-28H,16-17,19-21H2,1H3,(H,30,31)/b26-18-
InChIKeyCEIAQCIADVLQOE-ITYLOYPMSA-N
MW441.57 g/mol
LogP6.40
Rot. Bonds8

About benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate

benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate (PubChem CID 58812735) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate
PubChem CID58812735
Molecular FormulaC29H31NO3
Molecular Weight441.57 g/mol
Exact Mass441.23
IUPAC Namebenzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate
SMILESCc1ccc(/C(=C\c2ccccc2)COC2CCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C29H31NO3/c1-22-12-14-25(15-13-22)26(18-23-8-4-2-5-9-23)21-32-28-17-16-27(19-28)30-29(31)33-20-24-10-6-3-7-11-24/h2-15,18,27-28H,16-17,19-21H2,1H3,(H,30,31)/b26-18-
InChIKeyCEIAQCIADVLQOE-ITYLOYPMSA-N
XLogP6.40
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.57
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[4-[(Z)-2-bromo-3-phenylprop-2-enoxy]cyclohexyl]carbamate
CID 58812770
benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate
CID 71052472
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol
CID 144988899
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
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[4-[(4-methylbenzenecarbothioyl)amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 87589848
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate?
The IUPAC name of benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate (CID 58812735) is benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate?
The canonical SMILES for benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate is Cc1ccc(/C(=C\c2ccccc2)COC2CCC(NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate?
The InChIKey is CEIAQCIADVLQOE-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H31NO3/c1-22-12-14-25(15-13-22)26(18-23-8-4-2-5-9-23)21-32-28-17-16-27(19-28)30-29(31)33-20-24-10-6-3-7-11-24/h2-15,18,27-28H,16-17,19-21H2,1H3,(H,30,31)/b26-18-.
What are the key properties of benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate?
benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate has a molecular weight of 441.57 g/mol, XLogP of 6.40, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate is sourced from PubChem (CID 58812735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).