benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate

C18H23F2NO5 — CID 102348564

IUPACbenzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate
SMILESC=C(OCOCCOC)C(F)(F)/C=C/CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H23F2NO5/c1-15(26-14-24-12-11-23-2)18(19,20)9-6-10-21-17(22)25-13-16-7-4-3-5-8-16/h3-9H,1,10-14H2,2H3,(H,21,22)/b9-6+
InChIKeyAWZKRZJXSKOUKZ-RMKNXTFCSA-N
MW371.38 g/mol
LogP3.26
Rot. Bonds12

About benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate

benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate (PubChem CID 102348564) has the molecular formula C18H23F2NO5 and a molecular weight of 371.38 g/mol. Its IUPAC name is benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate
PubChem CID102348564
Molecular FormulaC18H23F2NO5
Molecular Weight371.38 g/mol
Exact Mass371.15
IUPAC Namebenzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate
SMILESC=C(OCOCCOC)C(F)(F)/C=C/CNC(=O)OCc1ccccc1
InChIInChI=1S/C18H23F2NO5/c1-15(26-14-24-12-11-23-2)18(19,20)9-6-10-21-17(22)25-13-16-7-4-3-5-8-16/h3-9H,1,10-14H2,2H3,(H,21,22)/b9-6+
InChIKeyAWZKRZJXSKOUKZ-RMKNXTFCSA-N
XLogP3.26
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(prop-2-en-1-yl)carbamate
CID 562279
benzyl N-ethylcarbamate
CID 12384304
benzyl N-[2-(methoxymethoxy)ethyl]carbamate
CID 14654468
(4-fluorophenyl)methyl N-(2,2,2-trifluoroethyl)carbamate
CID 935554
tert-butyl N-[(2S)-4,4,4-trifluoro-1-phenylmethoxybutan-2-yl]carbamate
CID 11002115
1,3-diphenylpropyl N-(2,2,2-trifluoroethyl)carbamate
CID 70951814
Benzyl (2,2-dimethoxyethyl)carbamate
CID 10800009
2,2,2-trifluoro-N-[(E,3R,6S)-2-methyl-6-(phenylmethoxymethoxy)hept-4-en-3-yl]acetamide
CID 10522461
benzyl N-(3,3,3-trifluoro-1-methoxypropyl)carbamate
CID 102220293
benzyl N-[(2S,3R)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
CID 102348565
benzyl N-[(2R,3S)-4,4-difluoro-2,3-dihydroxy-5-(2-methoxyethoxymethoxy)hex-5-enyl]carbamate
CID 102348566
benzyl N-[(Z,4S)-5-fluoro-2-methyldec-5-en-4-yl]carbamate
CID 134853923

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate?
The IUPAC name of benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate (CID 102348564) is benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate.
What is the SMILES notation for benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate?
The canonical SMILES for benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate is C=C(OCOCCOC)C(F)(F)/C=C/CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate?
The InChIKey is AWZKRZJXSKOUKZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H23F2NO5/c1-15(26-14-24-12-11-23-2)18(19,20)9-6-10-21-17(22)25-13-16-7-4-3-5-8-16/h3-9H,1,10-14H2,2H3,(H,21,22)/b9-6+.
What are the key properties of benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate?
benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate has a molecular weight of 371.38 g/mol, XLogP of 3.26, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2E)-4,4-difluoro-5-(2-methoxyethoxymethoxy)hexa-2,5-dienyl]carbamate is sourced from PubChem (CID 102348564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).