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

C23H25FOS — CID 21269947

IUPAC2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene
SMILESCc1csc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C23H25FOS/c1-17-14-22(26-16-17)23(2,3)13-7-8-18-11-12-20(24)21(15-18)25-19-9-5-4-6-10-19/h4-6,9-12,14-16H,7-8,13H2,1-3H3
InChIKeyKBWXAMPWOZTTGR-UHFFFAOYSA-N
MW368.52 g/mol
LogP7.29
Rot. Bonds7

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

2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene (PubChem CID 21269947) has the molecular formula C23H25FOS and a molecular weight of 368.52 g/mol. Its IUPAC name is 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene.

Molecular Properties

Compound Name2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene
PubChem CID21269947
Molecular FormulaC23H25FOS
Molecular Weight368.52 g/mol
Exact Mass368.16
IUPAC Name2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene
SMILESCc1csc(C(C)(C)CCCc2ccc(F)c(Oc3ccccc3)c2)c1
InChIInChI=1S/C23H25FOS/c1-17-14-22(26-16-17)23(2,3)13-7-8-18-11-12-20(24)21(15-18)25-19-9-5-4-6-10-19/h4-6,9-12,14-16H,7-8,13H2,1-3H3
InChIKeyKBWXAMPWOZTTGR-UHFFFAOYSA-N
XLogP7.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.52
LogP ≤ 57.29
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-methylthiophene?
The IUPAC name of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene (CID 21269947) is 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene.
What is the SMILES notation for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene?
The canonical SMILES for 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene is Cc1csc(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-methylthiophene?
The InChIKey is KBWXAMPWOZTTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FOS/c1-17-14-22(26-16-17)23(2,3)13-7-8-18-11-12-20(24)21(15-18)25-19-9-5-4-6-10-19/h4-6,9-12,14-16H,7-8,13H2,1-3H3.
What are the key properties of 2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene?
2-[5-(4-fluoro-3-phenoxyphenyl)-2-methylpentan-2-yl]-4-methylthiophene has a molecular weight of 368.52 g/mol, XLogP of 7.29, 7 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-methylthiophene is sourced from PubChem (CID 21269947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).