5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole

C29H26ClN3O2 — CID 5154034

IUPAC5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCc1ccc(-c2ccc(-c3noc(-c4c(-c5ccccc5Cl)noc4C)n3)cc2)cc1
InChIInChI=1S/C29H26ClN3O2/c1-3-4-5-8-20-11-13-21(14-12-20)22-15-17-23(18-16-22)28-31-29(35-33-28)26-19(2)34-32-27(26)24-9-6-7-10-25(24)30/h6-7,9-18H,3-5,8H2,1-2H3
InChIKeyPTWMWLZKEIASKJ-UHFFFAOYSA-N
MW484.00 g/mol
LogP8.42
Rot. Bonds8

About 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole

5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole (PubChem CID 5154034) has the molecular formula C29H26ClN3O2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
PubChem CID5154034
Molecular FormulaC29H26ClN3O2
Molecular Weight484.00 g/mol
Exact Mass483.17
IUPAC Name5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
SMILESCCCCCc1ccc(-c2ccc(-c3noc(-c4c(-c5ccccc5Cl)noc4C)n3)cc2)cc1
InChIInChI=1S/C29H26ClN3O2/c1-3-4-5-8-20-11-13-21(14-12-20)22-15-17-23(18-16-22)28-31-29(35-33-28)26-19(2)34-32-27(26)24-9-6-7-10-25(24)30/h6-7,9-18H,3-5,8H2,1-2H3
InChIKeyPTWMWLZKEIASKJ-UHFFFAOYSA-N
XLogP8.42
TPSA64.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.00
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole with MolForge

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Related Compounds

3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole
CID 2800155
2-[5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-1,2,4-oxadiazol-3-yl]-N-methylacetamide
CID 119050714
5-[4-(4-pentylphenyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 35216489
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
5-[2-(4-heptylphenyl)ethenyl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
CID 3128917
3-(2-chloro-6-fluorophenyl)-5-(4-dodecylphenyl)-1-methyl-1,2,4-triazole
CID 139650045
3-(2,6-dichlorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)-1,2,4-oxadiazole
CID 2742677
1-hexyl-4-(2-phenylphenyl)benzene;sulfane
CID 158588704
2-[4-(4-butylphenyl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 134182691
3-(2-chlorophenyl)-N,5-dimethyl-N-(4-propylphenyl)-1,2-oxazole-4-carboxamide
CID 46232411
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole (CID 5154034) is 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole is CCCCCc1ccc(-c2ccc(-c3noc(-c4c(-c5ccccc5Cl)noc4C)n3)cc2)cc1.
What is the InChIKey of 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is PTWMWLZKEIASKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O2/c1-3-4-5-8-20-11-13-21(14-12-20)22-15-17-23(18-16-22)28-31-29(35-33-28)26-19(2)34-32-27(26)24-9-6-7-10-25(24)30/h6-7,9-18H,3-5,8H2,1-2H3.
What are the key properties of 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole?
5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 484.00 g/mol, XLogP of 8.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 5154034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).