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

C20H20F3NOS — CID 22995221

IUPAC3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3cc(F)c(F)c(F)c3)on2)s1
InChIInChI=1S/C20H20F3NOS/c1-2-3-4-5-6-7-14-8-9-19(26-14)17-12-18(25-24-17)13-10-15(21)20(23)16(22)11-13/h8-12H,2-7H2,1H3
InChIKeyDWQNPOFWUUGKEQ-UHFFFAOYSA-N
MW379.45 g/mol
LogP7.00
Rot. Bonds8

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

3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole (PubChem CID 22995221) has the molecular formula C20H20F3NOS and a molecular weight of 379.45 g/mol. Its IUPAC name is 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole.

Molecular Properties

Compound Name3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole
PubChem CID22995221
Molecular FormulaC20H20F3NOS
Molecular Weight379.45 g/mol
Exact Mass379.12
IUPAC Name3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole
SMILESCCCCCCCc1ccc(-c2cc(-c3cc(F)c(F)c(F)c3)on2)s1
InChIInChI=1S/C20H20F3NOS/c1-2-3-4-5-6-7-14-8-9-19(26-14)17-12-18(25-24-17)13-10-15(21)20(23)16(22)11-13/h8-12H,2-7H2,1H3
InChIKeyDWQNPOFWUUGKEQ-UHFFFAOYSA-N
XLogP7.00
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.45
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole?
The IUPAC name of 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole (CID 22995221) is 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole.
What is the SMILES notation for 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole?
The canonical SMILES for 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole is CCCCCCCc1ccc(-c2cc(-c3cc(F)c(F)c(F)c3)on2)s1.
What is the InChIKey of 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole?
The InChIKey is DWQNPOFWUUGKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NOS/c1-2-3-4-5-6-7-14-8-9-19(26-14)17-12-18(25-24-17)13-10-15(21)20(23)16(22)11-13/h8-12H,2-7H2,1H3.
What are the key properties of 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole?
3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole has a molecular weight of 379.45 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-heptylthiophen-2-yl)-5-(3,4,5-trifluorophenyl)-1,2-oxazole is sourced from PubChem (CID 22995221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).