[1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate

C16H12ClNO2 — CID 25301

IUPAC[1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate
SMILESC#CC(OC(N)=O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-2-16(20-15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h1,3-11H,(H2,18,19)
InChIKeySXHWIUYWGJFLKB-UHFFFAOYSA-N
MW285.73 g/mol
LogP3.31
Rot. Bonds3

About [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate

[1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate (PubChem CID 25301) has the molecular formula C16H12ClNO2 and a molecular weight of 285.73 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate
PubChem CID25301
Molecular FormulaC16H12ClNO2
Molecular Weight285.73 g/mol
Exact Mass285.06
IUPAC Name[1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate
SMILESC#CC(OC(N)=O)(c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H12ClNO2/c1-2-16(20-15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h1,3-11H,(H2,18,19)
InChIKeySXHWIUYWGJFLKB-UHFFFAOYSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate 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

4-Chlorobenzyl carbamate
CID 13433129
[1-(4-chlorophenyl)-1-phenylethyl] N-methylcarbamate
CID 42624930
[(1S)-1-(4-chlorophenyl)-1-phenylethyl] N-methylcarbamate
CID 46850305
1-Chloro-4-[1-(4-chlorophenyl)-1-methoxyprop-2-ynyl]benzene
CID 101554974
[1-(4-chlorophenyl)-1-(4-methylphenyl)ethyl] N-methylcarbamate
CID 134941816
[3-(4-Chlorophenyl)-1,7-diphenylhepta-1,6-diyn-3-yl] acetate
CID 135071869
benzyl N-[(4-chlorophenyl)methoxycarbonyl]carbamate
CID 15105070
Chlorphenoxamine hyac
CID 91711168
1,1-Bis(4-chlorophenyl)ethyl acetate
CID 347612
2-[4-(4-Chlorophenyl)phenyl]but-3-yn-2-yl acetate
CID 20345588
1-(4-Chlorophenyl)ethyl carbamate
CID 20975716
[2-Tert-butyl-1-(4-chlorophenyl)cyclobutyl] carbamate
CID 67068994

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate?
The IUPAC name of [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate (CID 25301) is [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate is C#CC(OC(N)=O)(c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate?
The InChIKey is SXHWIUYWGJFLKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClNO2/c1-2-16(20-15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h1,3-11H,(H2,18,19).
What are the key properties of [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate?
[1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate has a molecular weight of 285.73 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-phenylprop-2-ynyl] carbamate is sourced from PubChem (CID 25301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).