prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate

C23H25N3O2 — CID 162407540

IUPACprop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate
SMILESC#CCOC(=O)C(C)(C)CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O2/c1-4-15-28-22(27)23(2,3)17-20(18-11-7-5-8-12-18)16-21(25-26-24)19-13-9-6-10-14-19/h1,5-14,20-21H,15-17H2,2-3H3
InChIKeyVGLLPNSABACVHX-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.80
Rot. Bonds9

About prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate

prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate (PubChem CID 162407540) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate.

Molecular Properties

Compound Nameprop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate
PubChem CID162407540
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Nameprop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate
SMILESC#CCOC(=O)C(C)(C)CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1
InChIInChI=1S/C23H25N3O2/c1-4-15-28-22(27)23(2,3)17-20(18-11-7-5-8-12-18)16-21(25-26-24)19-13-9-6-10-14-19/h1,5-14,20-21H,15-17H2,2-3H3
InChIKeyVGLLPNSABACVHX-UHFFFAOYSA-N
XLogP5.80
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.80
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 prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate 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

ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
CID 155769575
[(1R)-1,3-diazido-3-phenylpropyl]benzene
CID 173489253
prop-2-ynyl 6-amino-2,2,3,3,6-pentamethyl-5-phenylheptanoate
CID 143106556
benzyl 2,2-dimethyl-4-phenylhexanoate
CID 20596745
prop-2-ynyl 2-phenylbutanoate
CID 78790069
tert-butyl (2R,3S)-3-azido-2-hydroxy-3-phenylpropanoate
CID 10539484
5-O-methyl 1-O-(2,2,5,5-tetramethyl-3-phenylhexyl) 4-ethyl-2,2-dimethylpentanedioate
CID 71102832
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
2,2,2-trifluoroethyl 2,2-dimethyl-4-phenylpentanoate
CID 59426568
methyl (2S,3R)-2-azido-3-hydroxy-3-phenylpropanoate
CID 15138856
(2S)-2-phenyl-2-(prop-2-ynoxycarbonylamino)acetic acid
CID 12968369
2-phenylpropan-2-yl 4-(4-hydroxyphenyl)-2,2-dimethylhexanoate
CID 20813241

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate?
The IUPAC name of prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate (CID 162407540) is prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate.
What is the SMILES notation for prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate?
The canonical SMILES for prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate is C#CCOC(=O)C(C)(C)CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1.
What is the InChIKey of prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate?
The InChIKey is VGLLPNSABACVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-4-15-28-22(27)23(2,3)17-20(18-11-7-5-8-12-18)16-21(25-26-24)19-13-9-6-10-14-19/h1,5-14,20-21H,15-17H2,2-3H3.
What are the key properties of prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate?
prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate has a molecular weight of 375.47 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 6-azido-2,2-dimethyl-4,6-diphenylhexanoate is sourced from PubChem (CID 162407540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).