2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid

C28H25FO3S — CID 11959810

IUPAC2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid
SMILESCc1cc(COC(CCc2ccccc2)c2cccs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C28H25FO3S/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/h2-9,11-13,15-17,26H,10,14,18H2,1H3,(H,30,31)
InChIKeySJZVPWLKBRAAAD-UHFFFAOYSA-N
MW460.57 g/mol
LogP7.45
Rot. Bonds9

About 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid

2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid (PubChem CID 11959810) has the molecular formula C28H25FO3S and a molecular weight of 460.57 g/mol. Its IUPAC name is 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid
PubChem CID11959810
Molecular FormulaC28H25FO3S
Molecular Weight460.57 g/mol
Exact Mass460.15
IUPAC Name2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid
SMILESCc1cc(COC(CCc2ccccc2)c2cccs2)ccc1-c1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C28H25FO3S/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/h2-9,11-13,15-17,26H,10,14,18H2,1H3,(H,30,31)
InChIKeySJZVPWLKBRAAAD-UHFFFAOYSA-N
XLogP7.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid (CID 11959810) is 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid is Cc1cc(COC(CCc2ccccc2)c2cccs2)ccc1-c1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid?
The InChIKey is SJZVPWLKBRAAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO3S/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/h2-9,11-13,15-17,26H,10,14,18H2,1H3,(H,30,31).
What are the key properties of 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid?
2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid has a molecular weight of 460.57 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-methyl-4-[(3-phenyl-1-thiophen-2-ylpropoxy)methyl]phenyl]benzoic acid is sourced from PubChem (CID 11959810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).