2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene

C24H27FO2S — CID 21269632

IUPAC2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene
SMILESCOCc1csc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C24H27FO2S/c1-24(2,23-15-19(16-26-3)17-28-23)13-7-8-18-11-12-21(25)22(14-18)27-20-9-5-4-6-10-20/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3
InChIKeyFHDVAOCIMHASCQ-UHFFFAOYSA-N
MW398.54 g/mol
LogP7.13
Rot. Bonds9

About 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene

2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene (PubChem CID 21269632) has the molecular formula C24H27FO2S and a molecular weight of 398.54 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene
PubChem CID21269632
Molecular FormulaC24H27FO2S
Molecular Weight398.54 g/mol
Exact Mass398.17
IUPAC Name2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene
SMILESCOCc1csc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C24H27FO2S/c1-24(2,23-15-19(16-26-3)17-28-23)13-7-8-18-11-12-21(25)22(14-18)27-20-9-5-4-6-10-20/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3
InChIKeyFHDVAOCIMHASCQ-UHFFFAOYSA-N
XLogP7.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.54
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene?
The IUPAC name of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene (CID 21269632) is 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene.
What is the SMILES notation for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene?
The canonical SMILES for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene is COCc1csc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)c1.
What is the InChIKey of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene?
The InChIKey is FHDVAOCIMHASCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO2S/c1-24(2,23-15-19(16-26-3)17-28-23)13-7-8-18-11-12-21(25)22(14-18)27-20-9-5-4-6-10-20/h4-6,9-12,14-15,17H,7-8,13,16H2,1-3H3.
What are the key properties of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene?
2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene has a molecular weight of 398.54 g/mol, XLogP of 7.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-(methoxymethyl)thiophene is sourced from PubChem (CID 21269632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).