[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene

C32H47N3O2 — CID 10413843

IUPAC[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C32H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37-27-30-23-18-15-19-24-30)31(34-35-33)28-36-26-29-21-16-14-17-22-29/h14-25,31-32H,2-13,26-28H2,1H3/b25-20+/t31-,32+/m0/s1
InChIKeyJORMNLSTTRYVFY-YNPRQOMXSA-N
MW505.75 g/mol
LogP9.72
Rot. Bonds22

About [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene

[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene (PubChem CID 10413843) has the molecular formula C32H47N3O2 and a molecular weight of 505.75 g/mol. Its IUPAC name is [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
PubChem CID10413843
Molecular FormulaC32H47N3O2
Molecular Weight505.75 g/mol
Exact Mass505.37
IUPAC Name[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene
SMILESCCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C32H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37-27-30-23-18-15-19-24-30)31(34-35-33)28-36-26-29-21-16-14-17-22-29/h14-25,31-32H,2-13,26-28H2,1H3/b25-20+/t31-,32+/m0/s1
InChIKeyJORMNLSTTRYVFY-YNPRQOMXSA-N
XLogP9.72
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 59.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R,3S,4R)-1,3,4-tris(phenylmethoxy)hexadec-5-en-2-ol
CID 57359772
[(Z,2S,3S,4R,5R)-2-azido-3,4,5-tris(phenylmethoxy)octadec-6-enoxy]-tert-butyl-diphenylsilane
CID 72736803
(2S,3S,4R)-4-azido-2,3,5-tris(phenylmethoxy)pentanal
CID 102408830
(2S,3S)-2-azido-1,3-bis(phenylmethoxy)octadecan-6-one
CID 46856229
(E,2S,3R)-2-aminooctadec-4-ene-1,3-diol;(E,2S,3R)-2-azido-3-[(4-methoxyphenyl)methoxy]octadec-4-en-1-ol
CID 158669270
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
benzyl (2E,4R,5R,6E)-4,5-bis(phenylmethoxy)heptadeca-2,6-dienoate
CID 11180597
(2-azido-1-hydroxyoctadec-4-en-3-yl) benzoate
CID 500038
[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)heptadec-5-enyl]benzene
CID 102525799
[(Z,1S,2S,3R)-1-azido-2,3-bis(phenylmethoxy)pentacos-5-enyl]benzene
CID 72712286
(2R)-2-[(E,1S)-1-phenylmethoxyundec-2-enyl]oxirane
CID 66559963
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538

Frequently Asked Questions

What is the IUPAC name of [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene?
The IUPAC name of [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene (CID 10413843) is [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene.
What is the SMILES notation for [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene?
The canonical SMILES for [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene is CCCCCCCCCCCCC/C=C/[C@@H](OCc1ccccc1)[C@H](COCc1ccccc1)N=[N+]=[N-].
What is the InChIKey of [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene?
The InChIKey is JORMNLSTTRYVFY-YNPRQOMXSA-N. The full InChI is InChI=1S/C32H47N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-20-25-32(37-27-30-23-18-15-19-24-30)31(34-35-33)28-36-26-29-21-16-14-17-22-29/h14-25,31-32H,2-13,26-28H2,1H3/b25-20+/t31-,32+/m0/s1.
What are the key properties of [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene?
[(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene has a molecular weight of 505.75 g/mol, XLogP of 9.72, 22 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,2S,3R)-2-azido-3-phenylmethoxyoctadec-4-enoxy]methylbenzene is sourced from PubChem (CID 10413843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).