[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate

C18H13NO3 — CID 154719623

IUPAC[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
SMILESCOC(=O)OC(C#Cc1ccccc1)c1ccccc1C#N
InChIInChI=1S/C18H13NO3/c1-21-18(20)22-17(12-11-14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-19/h2-10,17H,1H3
InChIKeyNYKIXXNXNHGWDM-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.43
Rot. Bonds2

About [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate

[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate (PubChem CID 154719623) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate.

Molecular Properties

Compound Name[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
PubChem CID154719623
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate
SMILESCOC(=O)OC(C#Cc1ccccc1)c1ccccc1C#N
InChIInChI=1S/C18H13NO3/c1-21-18(20)22-17(12-11-14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-19/h2-10,17H,1H3
InChIKeyNYKIXXNXNHGWDM-UHFFFAOYSA-N
XLogP3.43
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate?
The IUPAC name of [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate (CID 154719623) is [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate.
What is the SMILES notation for [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate?
The canonical SMILES for [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate is COC(=O)OC(C#Cc1ccccc1)c1ccccc1C#N.
What is the InChIKey of [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate?
The InChIKey is NYKIXXNXNHGWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-21-18(20)22-17(12-11-14-7-3-2-4-8-14)16-10-6-5-9-15(16)13-19/h2-10,17H,1H3.
What are the key properties of [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate?
[1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate has a molecular weight of 291.31 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-cyanophenyl)-3-phenylprop-2-ynyl] methyl carbonate is sourced from PubChem (CID 154719623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).