7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene

C21H23FOS — CID 22450973

IUPAC7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene
SMILESCCCCCCc1ccc(-c2cc3cc(OC)cc(F)c3s2)cc1
InChIInChI=1S/C21H23FOS/c1-3-4-5-6-7-15-8-10-16(11-9-15)20-13-17-12-18(23-2)14-19(22)21(17)24-20/h8-14H,3-7H2,1-2H3
InChIKeyNQLFFQOHGZMVJG-UHFFFAOYSA-N
MW342.48 g/mol
LogP6.84
Rot. Bonds7

About 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene

7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene (PubChem CID 22450973) has the molecular formula C21H23FOS and a molecular weight of 342.48 g/mol. Its IUPAC name is 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene.

Molecular Properties

Compound Name7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene
PubChem CID22450973
Molecular FormulaC21H23FOS
Molecular Weight342.48 g/mol
Exact Mass342.15
IUPAC Name7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene
SMILESCCCCCCc1ccc(-c2cc3cc(OC)cc(F)c3s2)cc1
InChIInChI=1S/C21H23FOS/c1-3-4-5-6-7-15-8-10-16(11-9-15)20-13-17-12-18(23-2)14-19(22)21(17)24-20/h8-14H,3-7H2,1-2H3
InChIKeyNQLFFQOHGZMVJG-UHFFFAOYSA-N
XLogP6.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 56.84
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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Related Compounds

2-(4-octylphenyl)benzo[f][1]benzothiole
CID 90049112
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
2-chloro-3-hexyl-5-(4-methoxyphenyl)thiophene
CID 102205396
2-(4-methylphenyl)-5-(4-octylphenyl)thieno[3,2-b]thiophene
CID 130318443
2-hexyl-5-(4-methoxyphenyl)thiophene
CID 70491963
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
2,5-bis[5-(4-octylphenyl)thiophen-2-yl]-[1,3]thiazolo[5,4-d][1,3]thiazole
CID 59514665
1-methoxy-4-(5-pentoxypentyl)benzene
CID 54554044
1-octyl-4-(4-octylphenyl)benzene
CID 22766415
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412
6-(4-dodecylphenyl)-17-phenyl-5,18-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),6,9,11,13,15(19),16-nonaene
CID 140749582
2-bromo-5-(4-octylphenyl)thiophene
CID 59439546

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene?
The IUPAC name of 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene (CID 22450973) is 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene.
What is the SMILES notation for 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene?
The canonical SMILES for 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene is CCCCCCc1ccc(-c2cc3cc(OC)cc(F)c3s2)cc1.
What is the InChIKey of 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene?
The InChIKey is NQLFFQOHGZMVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FOS/c1-3-4-5-6-7-15-8-10-16(11-9-15)20-13-17-12-18(23-2)14-19(22)21(17)24-20/h8-14H,3-7H2,1-2H3.
What are the key properties of 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene?
7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene has a molecular weight of 342.48 g/mol, XLogP of 6.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2-(4-hexylphenyl)-5-methoxy-1-benzothiophene is sourced from PubChem (CID 22450973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).