[(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene

C18H19N3O — CID 11822489

IUPAC[(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene
SMILESC=C[C@H](OCc1ccccc1)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C18H19N3O/c1-2-18(22-14-16-11-7-4-8-12-16)17(20-21-19)13-15-9-5-3-6-10-15/h2-12,17-18H,1,13-14H2/t17-,18-/m0/s1
InChIKeyBCSPZNWABGWTLY-ROUUACIJSA-N
MW293.37 g/mol
LogP4.68
Rot. Bonds8

About [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene

[(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene (PubChem CID 11822489) has the molecular formula C18H19N3O and a molecular weight of 293.37 g/mol. Its IUPAC name is [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene.

Molecular Properties

Compound Name[(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene
PubChem CID11822489
Molecular FormulaC18H19N3O
Molecular Weight293.37 g/mol
Exact Mass293.15
IUPAC Name[(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene
SMILESC=C[C@H](OCc1ccccc1)[C@H](Cc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C18H19N3O/c1-2-18(22-14-16-11-7-4-8-12-16)17(20-21-19)13-15-9-5-3-6-10-15/h2-12,17-18H,1,13-14H2/t17-,18-/m0/s1
InChIKeyBCSPZNWABGWTLY-ROUUACIJSA-N
XLogP4.68
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene?
The IUPAC name of [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene (CID 11822489) is [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene.
What is the SMILES notation for [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene?
The canonical SMILES for [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene is C=C[C@H](OCc1ccccc1)[C@H](Cc1ccccc1)N=[N+]=[N-].
What is the InChIKey of [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene?
The InChIKey is BCSPZNWABGWTLY-ROUUACIJSA-N. The full InChI is InChI=1S/C18H19N3O/c1-2-18(22-14-16-11-7-4-8-12-16)17(20-21-19)13-15-9-5-3-6-10-15/h2-12,17-18H,1,13-14H2/t17-,18-/m0/s1.
What are the key properties of [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene?
[(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene has a molecular weight of 293.37 g/mol, XLogP of 4.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-2-azido-3-phenylmethoxypent-4-enyl]benzene is sourced from PubChem (CID 11822489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).