benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate

C20H21NO5 — CID 101443894

IUPACbenzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate
SMILESO=C(NC(=O)OCc1ccccc1)OC/C=C/COCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-19(21-20(23)26-16-18-11-5-2-6-12-18)25-14-8-7-13-24-15-17-9-3-1-4-10-17/h1-12H,13-16H2,(H,21,22,23)/b8-7+
InChIKeyCDXBHFLJOODRDM-BQYQJAHWSA-N
MW355.39 g/mol
LogP3.82
Rot. Bonds8

About benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate

benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate (PubChem CID 101443894) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate.

Molecular Properties

Compound Namebenzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate
PubChem CID101443894
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Namebenzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate
SMILESO=C(NC(=O)OCc1ccccc1)OC/C=C/COCc1ccccc1
InChIInChI=1S/C20H21NO5/c22-19(21-20(23)26-16-18-11-5-2-6-12-18)25-14-8-7-13-24-15-17-9-3-1-4-10-17/h1-12H,13-16H2,(H,21,22,23)/b8-7+
InChIKeyCDXBHFLJOODRDM-BQYQJAHWSA-N
XLogP3.82
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-phenylmethoxybut-2-enyl] N-[(4-methoxybenzoyl)amino]carbamate
CID 45109533
[(E)-4-phenylbut-2-enoxy]methylbenzene
CID 20826226
propan-2-yl (Z)-4-phenylmethoxy-2-[(Z)-4-phenylmethoxybut-2-enoxy]but-2-enoate
CID 11361881
2-(phenylmethoxycarbonylamino)prop-2-enoic acid
CID 4674477
benzyl N-carbamothioylcarbamate
CID 23366039
benzyl N-(2-aminopropanoyl)carbamate
CID 54205140
benzyl N-[(E)-4-oxopent-2-en-3-yl]carbamate
CID 58214768
benzyl N-[(Z)-1-amino-1-oxobut-2-en-2-yl]carbamate
CID 15663847
5-phenylmethoxypent-3-enal
CID 54324259
(E)-5-phenylmethoxypent-3-en-2-one
CID 11095410
benzyl N-(3-aminopropanoyl)carbamate
CID 54479844
[(E)-4-iodobut-2-enoxy]methylbenzene
CID 11055319

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate?
The IUPAC name of benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate (CID 101443894) is benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate.
What is the SMILES notation for benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate?
The canonical SMILES for benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate is O=C(NC(=O)OCc1ccccc1)OC/C=C/COCc1ccccc1.
What is the InChIKey of benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate?
The InChIKey is CDXBHFLJOODRDM-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H21NO5/c22-19(21-20(23)26-16-18-11-5-2-6-12-18)25-14-8-7-13-24-15-17-9-3-1-4-10-17/h1-12H,13-16H2,(H,21,22,23)/b8-7+.
What are the key properties of benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate?
benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate has a molecular weight of 355.39 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E)-4-phenylmethoxybut-2-enoxy]carbonylcarbamate is sourced from PubChem (CID 101443894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).