5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole

C20H22FNOS — CID 22995222

IUPAC5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(F)cc3)on2)s1
InChIInChI=1S/C20H22FNOS/c1-2-3-4-5-6-7-17-12-13-20(24-17)18-14-19(23-22-18)15-8-10-16(21)11-9-15/h8-14H,2-7H2,1H3
InChIKeyFQEMDVFFFGQFGD-UHFFFAOYSA-N
MW343.47 g/mol
LogP6.72
Rot. Bonds8

About 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole

5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole (PubChem CID 22995222) has the molecular formula C20H22FNOS and a molecular weight of 343.47 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole
PubChem CID22995222
Molecular FormulaC20H22FNOS
Molecular Weight343.47 g/mol
Exact Mass343.14
IUPAC Name5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3ccc(F)cc3)on2)s1
InChIInChI=1S/C20H22FNOS/c1-2-3-4-5-6-7-17-12-13-20(24-17)18-14-19(23-22-18)15-8-10-16(21)11-9-15/h8-14H,2-7H2,1H3
InChIKeyFQEMDVFFFGQFGD-UHFFFAOYSA-N
XLogP6.72
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.47
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole (CID 22995222) is 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole is CCCCCCCc1ccc(-c2cc(-c3ccc(F)cc3)on2)s1.
What is the InChIKey of 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole?
The InChIKey is FQEMDVFFFGQFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNOS/c1-2-3-4-5-6-7-17-12-13-20(24-17)18-14-19(23-22-18)15-8-10-16(21)11-9-15/h8-14H,2-7H2,1H3.
What are the key properties of 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole?
5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole has a molecular weight of 343.47 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-(5-heptylthiophen-2-yl)-1,2-oxazole is sourced from PubChem (CID 22995222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).