4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid

C28H31FO3S — CID 11959717

IUPAC4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid
SMILESCc1cc(COC(CCC2CCCCC2)c2cccs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C28H31FO3S/c1-19-16-21(9-12-23(19)22-11-13-24(28(30)31)25(29)17-22)18-32-26(27-8-5-15-33-27)14-10-20-6-3-2-4-7-20/h5,8-9,11-13,15-17,20,26H,2-4,6-7,10,14,18H2,1H3,(H,30,31)
InChIKeyBIOVMQSTUXMNDW-UHFFFAOYSA-N
MW466.62 g/mol
LogP8.18
Rot. Bonds9

About 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid

4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid (PubChem CID 11959717) has the molecular formula C28H31FO3S and a molecular weight of 466.62 g/mol. Its IUPAC name is 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid
PubChem CID11959717
Molecular FormulaC28H31FO3S
Molecular Weight466.62 g/mol
Exact Mass466.20
IUPAC Name4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid
SMILESCc1cc(COC(CCC2CCCCC2)c2cccs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C28H31FO3S/c1-19-16-21(9-12-23(19)22-11-13-24(28(30)31)25(29)17-22)18-32-26(27-8-5-15-33-27)14-10-20-6-3-2-4-7-20/h5,8-9,11-13,15-17,20,26H,2-4,6-7,10,14,18H2,1H3,(H,30,31)
InChIKeyBIOVMQSTUXMNDW-UHFFFAOYSA-N
XLogP8.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.62
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid (CID 11959717) is 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid is Cc1cc(COC(CCC2CCCCC2)c2cccs2)ccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid?
The InChIKey is BIOVMQSTUXMNDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FO3S/c1-19-16-21(9-12-23(19)22-11-13-24(28(30)31)25(29)17-22)18-32-26(27-8-5-15-33-27)14-10-20-6-3-2-4-7-20/h5,8-9,11-13,15-17,20,26H,2-4,6-7,10,14,18H2,1H3,(H,30,31).
What are the key properties of 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid?
4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid has a molecular weight of 466.62 g/mol, XLogP of 8.18, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-cyclohexyl-1-thiophen-2-ylpropoxy)methyl]-2-methylphenyl]-2-fluorobenzoic acid is sourced from PubChem (CID 11959717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).