[(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene

C23H27N3O2 — CID 42636691

IUPAC[(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene
SMILESC#CCC[C@H](C[C@H](OCc1ccccc1)[C@H](C)N=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C23H27N3O2/c1-3-4-15-22(27-17-20-11-7-5-8-12-20)16-23(19(2)25-26-24)28-18-21-13-9-6-10-14-21/h1,5-14,19,22-23H,4,15-18H2,2H3/t19-,22+,23-/m0/s1
InChIKeyMZUDDGOQVGLAIE-PMOQBDJRSA-N
MW377.49 g/mol
LogP5.66
Rot. Bonds12

About [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene

[(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene (PubChem CID 42636691) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene.

Molecular Properties

Compound Name[(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene
PubChem CID42636691
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name[(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene
SMILESC#CCC[C@H](C[C@H](OCc1ccccc1)[C@H](C)N=[N+]=[N-])OCc1ccccc1
InChIInChI=1S/C23H27N3O2/c1-3-4-15-22(27-17-20-11-7-5-8-12-20)16-23(19(2)25-26-24)28-18-21-13-9-6-10-14-21/h1,5-14,19,22-23H,4,15-18H2,2H3/t19-,22+,23-/m0/s1
InChIKeyMZUDDGOQVGLAIE-PMOQBDJRSA-N
XLogP5.66
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.49
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(4R,6R)-6-azidonon-8-en-4-yl]oxymethylbenzene
CID 56968578
tert-butyl-dimethyl-[(3S,4R)-4-phenylmethoxyoct-7-yn-3-yl]oxysilane
CID 102243203
oct-1-yn-4-yloxymethylbenzene
CID 154226048
(3S,4S,5R)-3-azido-5-phenylmethoxynonadecan-4-ol
CID 121337238
hexan-3-yloxymethylbenzene
CID 20782034
2-[(5S,6S)-5-azido-6-phenylmethoxyoctoxy]oxane
CID 52916436
3-azidobutylbenzene
CID 11805255
(2S,4S,5R,11S,13S,14R,15R)-11,15-dimethyl-2,4,5,14-tetrakis(phenylmethoxy)heptadec-8-yne-1,13-diol
CID 10963623
(2R,3R)-3-azido-1-bis(phenylmethoxy)phosphorylbutan-2-ol
CID 11326318
[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
2-phenylmethoxy-N-propan-2-ylbutan-1-amine
CID 62446151
(2S,4R,5R)-5-(1-azidoethyl)-2-methyl-4-phenylmethoxyoxolan-3-ol
CID 54266414

Frequently Asked Questions

What is the IUPAC name of [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene?
The IUPAC name of [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene (CID 42636691) is [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene.
What is the SMILES notation for [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene?
The canonical SMILES for [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene is C#CCC[C@H](C[C@H](OCc1ccccc1)[C@H](C)N=[N+]=[N-])OCc1ccccc1.
What is the InChIKey of [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene?
The InChIKey is MZUDDGOQVGLAIE-PMOQBDJRSA-N. The full InChI is InChI=1S/C23H27N3O2/c1-3-4-15-22(27-17-20-11-7-5-8-12-20)16-23(19(2)25-26-24)28-18-21-13-9-6-10-14-21/h1,5-14,19,22-23H,4,15-18H2,2H3/t19-,22+,23-/m0/s1.
What are the key properties of [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene?
[(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene has a molecular weight of 377.49 g/mol, XLogP of 5.66, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene is sourced from PubChem (CID 42636691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).