1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid

C25H21F3O3S — CID 22504713

IUPAC1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SCc3cccc(OCc4ccc(C(F)(F)F)cc4)c3)cc2)CC1
InChIInChI=1S/C25H21F3O3S/c26-25(27,28)20-6-4-17(5-7-20)15-31-21-3-1-2-18(14-21)16-32-22-10-8-19(9-11-22)24(12-13-24)23(29)30/h1-11,14H,12-13,15-16H2,(H,29,30)
InChIKeyAMIALWJHGNBMJY-UHFFFAOYSA-N
MW458.50 g/mol
LogP6.69
Rot. Bonds8

About 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 22504713) has the molecular formula C25H21F3O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID22504713
Molecular FormulaC25H21F3O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(SCc3cccc(OCc4ccc(C(F)(F)F)cc4)c3)cc2)CC1
InChIInChI=1S/C25H21F3O3S/c26-25(27,28)20-6-4-17(5-7-20)15-31-21-3-1-2-18(14-21)16-32-22-10-8-19(9-11-22)24(12-13-24)23(29)30/h1-11,14H,12-13,15-16H2,(H,29,30)
InChIKeyAMIALWJHGNBMJY-UHFFFAOYSA-N
XLogP6.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

(3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118637973
3-[4-[[2-(4-Methylsulfanylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 57521915
2-[2-[4-[4-(2-Fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602247
2-[2-[4-[4-(2-(18F)fluoroethoxy)phenyl]phenyl]sulfonylphenyl]acetic acid
CID 71602251
3-Thiophen-2-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 127035472
2-[4-[2-Phenylmethoxy-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177379493
(Z)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)thio)benzoic acid
CID 162623272
(R)-4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoic acid
CID 162623311
(R)-methyl 4-((5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)thio)benzoate
CID 162623319
3-[4-[[3,5-Bis[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]-2-methylphenyl]propanoic acid
CID 9985364
2-[2,2-Difluoro-2-(4'-methoxy-biphenyl-4-yl)-ethyl]-4-hydroxy-5-phenylsulfanyl-pentanoic Acid
CID 10162376
2-[2-[4-(4-Ethoxyphenyl)phenyl]-2,2-difluoroethyl]-4-hydroxy-5-phenylsulfanylpentanoic acid
CID 10228022

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid (CID 22504713) is 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ccc(SCc3cccc(OCc4ccc(C(F)(F)F)cc4)c3)cc2)CC1.
What is the InChIKey of 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is AMIALWJHGNBMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O3S/c26-25(27,28)20-6-4-17(5-7-20)15-31-21-3-1-2-18(14-21)16-32-22-10-8-19(9-11-22)24(12-13-24)23(29)30/h1-11,14H,12-13,15-16H2,(H,29,30).
What are the key properties of 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 458.50 g/mol, XLogP of 6.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methylsulfanyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 22504713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).