4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile

C21H14FNO2S — CID 24956513

IUPAC4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile
SMILESCc1cc(O)cc2c1CC(c1ccc(O)c(F)c1)=C2c1cscc1C#N
InChIInChI=1S/C21H14FNO2S/c1-11-4-14(24)6-17-15(11)7-16(12-2-3-20(25)19(22)5-12)21(17)18-10-26-9-13(18)8-23/h2-6,9-10,24-25H,7H2,1H3
InChIKeySWPWCRLJKKPMOY-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.99
Rot. Bonds2

About 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile

4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile (PubChem CID 24956513) has the molecular formula C21H14FNO2S and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile.

Molecular Properties

Compound Name4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile
PubChem CID24956513
Molecular FormulaC21H14FNO2S
Molecular Weight363.41 g/mol
Exact Mass363.07
IUPAC Name4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile
SMILESCc1cc(O)cc2c1CC(c1ccc(O)c(F)c1)=C2c1cscc1C#N
InChIInChI=1S/C21H14FNO2S/c1-11-4-14(24)6-17-15(11)7-16(12-2-3-20(25)19(22)5-12)21(17)18-10-26-9-13(18)8-23/h2-6,9-10,24-25H,7H2,1H3
InChIKeySWPWCRLJKKPMOY-UHFFFAOYSA-N
XLogP4.99
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,5-difluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile
CID 24956515
2-(4-hydroxy-3-methylphenyl)-7-methyl-3-phenyl-1H-inden-5-ol
CID 24954726
3-(2-ethylphenyl)-2-(4-hydroxyphenyl)-7-methyl-1H-inden-5-ol
CID 24955085
4-(4-hydroxyphenyl)thiophene-3-carbonitrile
CID 59447572
2-fluoro-4-(2,4,5-trimethylphenyl)phenol
CID 83130451
2-fluoro-4-(3-fluoro-4-hydroxyphenyl)phenol
CID 520956
4-fluoro-5-methylbenzene-1,2-dicarbonitrile
CID 146962290
2-fluoro-4-(2-methyl-4-pyridinyl)phenol
CID 136955345
2-fluoro-4-[5-(3-fluoro-4-hydroxyphenyl)thiophen-2-yl]phenol
CID 71624461
4-(4-hydroxy-3-methylphenyl)-2-methylbenzonitrile
CID 141464869
5-(2-fluoro-5-methoxyphenyl)-2-hydroxybenzonitrile
CID 53220005
8-chloro-2-(3-fluoro-4-hydroxyphenyl)-6-hydroxyquinoline-4-carbonitrile
CID 135489109

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
The IUPAC name of 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile (CID 24956513) is 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile.
What is the SMILES notation for 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
The canonical SMILES for 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile is Cc1cc(O)cc2c1CC(c1ccc(O)c(F)c1)=C2c1cscc1C#N.
What is the InChIKey of 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
The InChIKey is SWPWCRLJKKPMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FNO2S/c1-11-4-14(24)6-17-15(11)7-16(12-2-3-20(25)19(22)5-12)21(17)18-10-26-9-13(18)8-23/h2-6,9-10,24-25H,7H2,1H3.
What are the key properties of 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile?
4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile has a molecular weight of 363.41 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluoro-4-hydroxyphenyl)-6-hydroxy-4-methyl-3H-inden-1-yl]thiophene-3-carbonitrile is sourced from PubChem (CID 24956513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).