3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene

C19H19FOS — CID 169088228

IUPAC3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene
SMILESCOc1cc(F)cc(-c2ccc(CC3C=C(C)SC3)cc2)c1
InChIInChI=1S/C19H19FOS/c1-13-7-15(12-22-13)8-14-3-5-16(6-4-14)17-9-18(20)11-19(10-17)21-2/h3-7,9-11,15H,8,12H2,1-2H3
InChIKeyMFOKCGQBEPAKET-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.31
Rot. Bonds4

About 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene

3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene (PubChem CID 169088228) has the molecular formula C19H19FOS and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene.

Molecular Properties

Compound Name3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene
PubChem CID169088228
Molecular FormulaC19H19FOS
Molecular Weight314.43 g/mol
Exact Mass314.11
IUPAC Name3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene
SMILESCOc1cc(F)cc(-c2ccc(CC3C=C(C)SC3)cc2)c1
InChIInChI=1S/C19H19FOS/c1-13-7-15(12-22-13)8-14-3-5-16(6-4-14)17-9-18(20)11-19(10-17)21-2/h3-7,9-11,15H,8,12H2,1-2H3
InChIKeyMFOKCGQBEPAKET-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene?
The IUPAC name of 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene (CID 169088228) is 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene.
What is the SMILES notation for 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene?
The canonical SMILES for 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene is COc1cc(F)cc(-c2ccc(CC3C=C(C)SC3)cc2)c1.
What is the InChIKey of 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene?
The InChIKey is MFOKCGQBEPAKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FOS/c1-13-7-15(12-22-13)8-14-3-5-16(6-4-14)17-9-18(20)11-19(10-17)21-2/h3-7,9-11,15H,8,12H2,1-2H3.
What are the key properties of 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene?
3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene has a molecular weight of 314.43 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-fluoro-5-methoxyphenyl)phenyl]methyl]-5-methyl-2,3-dihydrothiophene is sourced from PubChem (CID 169088228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).