4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane

C27H28F2O2S — CID 166999852

IUPAC4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane
SMILESFc1c(-c2ccc(C3CCCC3)cc2)ccc(-c2ccc(OCC3CCOCC3)s2)c1F
InChIInChI=1S/C27H28F2O2S/c28-26-22(21-7-5-20(6-8-21)19-3-1-2-4-19)9-10-23(27(26)29)24-11-12-25(32-24)31-17-18-13-15-30-16-14-18/h5-12,18-19H,1-4,13-17H2
InChIKeyRTHZWICNDPLHAO-UHFFFAOYSA-N
MW454.58 g/mol
LogP7.82
Rot. Bonds6

About 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane

4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane (PubChem CID 166999852) has the molecular formula C27H28F2O2S and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane.

Molecular Properties

Compound Name4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane
PubChem CID166999852
Molecular FormulaC27H28F2O2S
Molecular Weight454.58 g/mol
Exact Mass454.18
IUPAC Name4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane
SMILESFc1c(-c2ccc(C3CCCC3)cc2)ccc(-c2ccc(OCC3CCOCC3)s2)c1F
InChIInChI=1S/C27H28F2O2S/c28-26-22(21-7-5-20(6-8-21)19-3-1-2-4-19)9-10-23(27(26)29)24-11-12-25(32-24)31-17-18-13-15-30-16-14-18/h5-12,18-19H,1-4,13-17H2
InChIKeyRTHZWICNDPLHAO-UHFFFAOYSA-N
XLogP7.82
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.58
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclobutyl-5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophene
CID 166999822
2-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]-5-methylthiophene
CID 171813065
4-[5-[4-(4-cyclopentylphenyl)-2-fluorophenyl]thiophen-2-yl]oxyoxane
CID 166999930
2-cyclopentyloxy-5-[4-(4-ethylphenyl)-2,3-difluorophenyl]thiophene
CID 166999838
2-cyclopentyl-5-[4-(4-ethylphenyl)-2,3-difluorophenyl]thiophene
CID 166999855
1-(4-cyclohexylphenyl)-2,3-difluoro-4-prop-2-enoxybenzene
CID 134359475
1-butoxy-4-(4-cyclohexylphenyl)-2,3-difluorobenzene
CID 173349643
4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexan-1-amine
CID 163615005
2-[4-[4-(cyclopropylmethoxy)-2,3-difluorophenyl]phenyl]-5-methylthiophene
CID 174244261
2-(cyclopropylmethyl)-5-[2,3-difluoro-4-(4-methylphenyl)phenyl]thiophene
CID 166999710
1-ethoxy-2,3-difluoro-4-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]benzene
CID 118965777
2-[4-[4-(4-ethoxy-2,3-difluorophenyl)phenyl]cyclohexyl]ethanamine
CID 131994381

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane?
The IUPAC name of 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane (CID 166999852) is 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane.
What is the SMILES notation for 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane?
The canonical SMILES for 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane is Fc1c(-c2ccc(C3CCCC3)cc2)ccc(-c2ccc(OCC3CCOCC3)s2)c1F.
What is the InChIKey of 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane?
The InChIKey is RTHZWICNDPLHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2O2S/c28-26-22(21-7-5-20(6-8-21)19-3-1-2-4-19)9-10-23(27(26)29)24-11-12-25(32-24)31-17-18-13-15-30-16-14-18/h5-12,18-19H,1-4,13-17H2.
What are the key properties of 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane?
4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane has a molecular weight of 454.58 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(4-cyclopentylphenyl)-2,3-difluorophenyl]thiophen-2-yl]oxymethyl]oxane is sourced from PubChem (CID 166999852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).