2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene

C25H29FOS — CID 21269876

IUPAC2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene
SMILESCC(C)c1csc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C25H29FOS/c1-18(2)20-16-24(28-17-20)25(3,4)14-8-9-19-12-13-22(26)23(15-19)27-21-10-6-5-7-11-21/h5-7,10-13,15-18H,8-9,14H2,1-4H3
InChIKeyRUTQDHKOYOSAKM-UHFFFAOYSA-N
MW396.57 g/mol
LogP8.10
Rot. Bonds8

About 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene

2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene (PubChem CID 21269876) has the molecular formula C25H29FOS and a molecular weight of 396.57 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene
PubChem CID21269876
Molecular FormulaC25H29FOS
Molecular Weight396.57 g/mol
Exact Mass396.19
IUPAC Name2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene
SMILESCC(C)c1csc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C25H29FOS/c1-18(2)20-16-24(28-17-20)25(3,4)14-8-9-19-12-13-22(26)23(15-19)27-21-10-6-5-7-11-21/h5-7,10-13,15-18H,8-9,14H2,1-4H3
InChIKeyRUTQDHKOYOSAKM-UHFFFAOYSA-N
XLogP8.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.57
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene?
The IUPAC name of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene (CID 21269876) is 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene.
What is the SMILES notation for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene?
The canonical SMILES for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene is CC(C)c1csc(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-propan-2-ylthiophene?
The InChIKey is RUTQDHKOYOSAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FOS/c1-18(2)20-16-24(28-17-20)25(3,4)14-8-9-19-12-13-22(26)23(15-19)27-21-10-6-5-7-11-21/h5-7,10-13,15-18H,8-9,14H2,1-4H3.
What are the key properties of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene?
2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene has a molecular weight of 396.57 g/mol, XLogP of 8.10, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-propan-2-ylthiophene is sourced from PubChem (CID 21269876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).