[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate

C18H17NO2 — CID 11507410

IUPAC[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)Oc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-14(2)19-18(20)21-17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,14H,1-2H3,(H,19,20)
InChIKeyNNCFBZHKJGKTBJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP3.58
Rot. Bonds2

About [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate

[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate (PubChem CID 11507410) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate
PubChem CID11507410
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)Oc1ccccc1C#Cc1ccccc1
InChIInChI=1S/C18H17NO2/c1-14(2)19-18(20)21-17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,14H,1-2H3,(H,19,20)
InChIKeyNNCFBZHKJGKTBJ-UHFFFAOYSA-N
XLogP3.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate 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

(2-methoxyphenyl) N-propan-2-ylcarbamate
CID 2802349
(2-nitrophenyl) N-propan-2-ylcarbamate
CID 11241573
(2-prop-1-en-2-ylphenyl) N-propan-2-ylcarbamate
CID 175099692
[4-methyl-2-(2-phenylethynyl)phenyl] acetate
CID 10610675
(3,5-diphenylphenyl) N-propan-2-ylcarbamate
CID 44572190
2-formyl-4-(2-phenylethynyl)-N-propan-2-ylbenzamide
CID 147850041
(1-bromonaphthalen-2-yl) N-propan-2-ylcarbamate
CID 70693146
[4-cyano-2-(2-phenylethynyl)phenyl] acetate
CID 68680936
(2-methylphenyl) N-(1-hydroxyethyl)carbamate
CID 175546454
2-[(2-chlorophenoxy)carbonylamino]propanoic acid
CID 83825067
(3-phenylphenyl) N-propan-2-ylcarbamate
CID 11673293
oxophosphanium;2-phenylethynylbenzene
CID 161111354

Frequently Asked Questions

What is the IUPAC name of [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate?
The IUPAC name of [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate (CID 11507410) is [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate.
What is the SMILES notation for [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate?
The canonical SMILES for [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate is CC(C)NC(=O)Oc1ccccc1C#Cc1ccccc1.
What is the InChIKey of [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate?
The InChIKey is NNCFBZHKJGKTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-14(2)19-18(20)21-17-11-7-6-10-16(17)13-12-15-8-4-3-5-9-15/h3-11,14H,1-2H3,(H,19,20).
What are the key properties of [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate?
[2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate has a molecular weight of 279.34 g/mol, XLogP of 3.58, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-phenylethynyl)phenyl] N-propan-2-ylcarbamate is sourced from PubChem (CID 11507410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).