[3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate

C31H49ClN2O3 — CID 67871637

IUPAC[3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Oc1c(-c2ccccc2Cl)noc1CCC
InChIInChI=1S/C31H49ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-33-31(35)36-30-28(22-4-2)37-34-29(30)26-23-19-20-24-27(26)32/h19-20,23-24H,3-18,21-22,25H2,1-2H3,(H,33,35)
InChIKeySXNBJINFSGTARV-UHFFFAOYSA-N
MW533.20 g/mol
LogP10.30
Rot. Bonds21

About [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate

[3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate (PubChem CID 67871637) has the molecular formula C31H49ClN2O3 and a molecular weight of 533.20 g/mol. Its IUPAC name is [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate.

Molecular Properties

Compound Name[3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate
PubChem CID67871637
Molecular FormulaC31H49ClN2O3
Molecular Weight533.20 g/mol
Exact Mass532.34
IUPAC Name[3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Oc1c(-c2ccccc2Cl)noc1CCC
InChIInChI=1S/C31H49ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-33-31(35)36-30-28(22-4-2)37-34-29(30)26-23-19-20-24-27(26)32/h19-20,23-24H,3-18,21-22,25H2,1-2H3,(H,33,35)
InChIKeySXNBJINFSGTARV-UHFFFAOYSA-N
XLogP10.30
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.20
LogP ≤ 510.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
3-(2,6-dichlorophenyl)-N-hexyl-5-methyl-1,2-oxazole-4-carboxamide
CID 3360708
N-butyl-1-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperidine-4-carboxamide
CID 78865229
3-[5-(2-chlorophenyl)-1,3,4-oxadiazol-2-yl]-N-octylpropanamide
CID 18859405
2-chloro-N-undecylbenzamide
CID 3373978
5-(2-chlorophenyl)-N-pentyl-1,3,4-oxadiazole-2-carboxamide
CID 110391277
3-[5-(2-chlorophenyl)-1,3-oxazol-2-yl]-N-pentylpropanamide
CID 18135458
3-(2-chlorophenyl)-N,5-dimethyl-N-(4-propylphenyl)-1,2-oxazole-4-carboxamide
CID 46232411
N-hexyl-2-[3-(2-methylphenyl)-5-oxo-1,2,4-oxadiazol-4-yl]acetamide
CID 60620086
3-(2-chlorophenyl)-N-undecylprop-2-enamide
CID 3474839

Frequently Asked Questions

What is the IUPAC name of [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate?
The IUPAC name of [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate (CID 67871637) is [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate.
What is the SMILES notation for [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate?
The canonical SMILES for [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)Oc1c(-c2ccccc2Cl)noc1CCC.
What is the InChIKey of [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate?
The InChIKey is SXNBJINFSGTARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49ClN2O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-25-33-31(35)36-30-28(22-4-2)37-34-29(30)26-23-19-20-24-27(26)32/h19-20,23-24H,3-18,21-22,25H2,1-2H3,(H,33,35).
What are the key properties of [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate?
[3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate has a molecular weight of 533.20 g/mol, XLogP of 10.30, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chlorophenyl)-5-propyl-1,2-oxazol-4-yl] N-octadecylcarbamate is sourced from PubChem (CID 67871637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).