5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole

C27H35F2NOS — CID 22995197

IUPAC5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole
SMILESCCCCCCCCCc1ccc(-c2cc(-c3ccc(CCCCC)s3)no2)c(F)c1F
InChIInChI=1S/C27H35F2NOS/c1-3-5-7-8-9-10-12-13-20-15-17-22(27(29)26(20)28)24-19-23(30-31-24)25-18-16-21(32-25)14-11-6-4-2/h15-19H,3-14H2,1-2H3
InChIKeyADXHLUPNNSZKGF-UHFFFAOYSA-N
MW459.65 g/mol
LogP9.37
Rot. Bonds14

About 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole

5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole (PubChem CID 22995197) has the molecular formula C27H35F2NOS and a molecular weight of 459.65 g/mol. Its IUPAC name is 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole
PubChem CID22995197
Molecular FormulaC27H35F2NOS
Molecular Weight459.65 g/mol
Exact Mass459.24
IUPAC Name5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole
SMILESCCCCCCCCCc1ccc(-c2cc(-c3ccc(CCCCC)s3)no2)c(F)c1F
InChIInChI=1S/C27H35F2NOS/c1-3-5-7-8-9-10-12-13-20-15-17-22(27(29)26(20)28)24-19-23(30-31-24)25-18-16-21(32-25)14-11-6-4-2/h15-19H,3-14H2,1-2H3
InChIKeyADXHLUPNNSZKGF-UHFFFAOYSA-N
XLogP9.37
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.65
LogP ≤ 59.37
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-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole?
The IUPAC name of 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole (CID 22995197) is 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole.
What is the SMILES notation for 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole?
The canonical SMILES for 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole is CCCCCCCCCc1ccc(-c2cc(-c3ccc(CCCCC)s3)no2)c(F)c1F.
What is the InChIKey of 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole?
The InChIKey is ADXHLUPNNSZKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F2NOS/c1-3-5-7-8-9-10-12-13-20-15-17-22(27(29)26(20)28)24-19-23(30-31-24)25-18-16-21(32-25)14-11-6-4-2/h15-19H,3-14H2,1-2H3.
What are the key properties of 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole?
5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole has a molecular weight of 459.65 g/mol, XLogP of 9.37, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-difluoro-4-nonylphenyl)-3-(5-pentylthiophen-2-yl)-1,2-oxazole is sourced from PubChem (CID 22995197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).