2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene

C28H35FOS — CID 54519736

IUPAC2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)s2)cc1F
InChIInChI=1S/C28H35FOS/c1-3-5-7-9-11-22-12-14-23(15-13-22)27-18-19-28(31-27)24-16-17-26(25(29)21-24)30-20-10-8-6-4-2/h12-19,21H,3-11,20H2,1-2H3
InChIKeyYOXWIRZJZSAWFW-UHFFFAOYSA-N
MW438.65 g/mol
LogP9.30
Rot. Bonds13

About 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene

2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene (PubChem CID 54519736) has the molecular formula C28H35FOS and a molecular weight of 438.65 g/mol. Its IUPAC name is 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene.

Molecular Properties

Compound Name2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene
PubChem CID54519736
Molecular FormulaC28H35FOS
Molecular Weight438.65 g/mol
Exact Mass438.24
IUPAC Name2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene
SMILESCCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)s2)cc1F
InChIInChI=1S/C28H35FOS/c1-3-5-7-9-11-22-12-14-23(15-13-22)27-18-19-28(31-27)24-16-17-26(25(29)21-24)30-20-10-8-6-4-2/h12-19,21H,3-11,20H2,1-2H3
InChIKeyYOXWIRZJZSAWFW-UHFFFAOYSA-N
XLogP9.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.65
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene?
The IUPAC name of 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene (CID 54519736) is 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene.
What is the SMILES notation for 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene?
The canonical SMILES for 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene is CCCCCCOc1ccc(-c2ccc(-c3ccc(CCCCCC)cc3)s2)cc1F.
What is the InChIKey of 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene?
The InChIKey is YOXWIRZJZSAWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FOS/c1-3-5-7-9-11-22-12-14-23(15-13-22)27-18-19-28(31-27)24-16-17-26(25(29)21-24)30-20-10-8-6-4-2/h12-19,21H,3-11,20H2,1-2H3.
What are the key properties of 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene?
2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene has a molecular weight of 438.65 g/mol, XLogP of 9.30, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hexoxyphenyl)-5-(4-hexylphenyl)thiophene is sourced from PubChem (CID 54519736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).