4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

C24H26F2O3S — CID 59442589

IUPAC4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCSc1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H26F2O3S/c1-30-21-13-18(12-20(26)14-21)24(29-15-16-2-3-16)10-8-23(9-11-24,22(27)28)17-4-6-19(25)7-5-17/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,27,28)
InChIKeyNLRGSZYYGXXASY-UHFFFAOYSA-N
MW432.53 g/mol
LogP5.91
Rot. Bonds7

About 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid

4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (PubChem CID 59442589) has the molecular formula C24H26F2O3S and a molecular weight of 432.53 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
PubChem CID59442589
Molecular FormulaC24H26F2O3S
Molecular Weight432.53 g/mol
Exact Mass432.16
IUPAC Name4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid
SMILESCSc1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C24H26F2O3S/c1-30-21-13-18(12-20(26)14-21)24(29-15-16-2-3-16)10-8-23(9-11-24,22(27)28)17-4-6-19(25)7-5-17/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,27,28)
InChIKeyNLRGSZYYGXXASY-UHFFFAOYSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.53
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid (CID 59442589) is 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is CSc1cc(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
The InChIKey is NLRGSZYYGXXASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O3S/c1-30-21-13-18(12-20(26)14-21)24(29-15-16-2-3-16)10-8-23(9-11-24,22(27)28)17-4-6-19(25)7-5-17/h4-7,12-14,16H,2-3,8-11,15H2,1H3,(H,27,28).
What are the key properties of 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid has a molecular weight of 432.53 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-4-(3-fluoro-5-methylsulfanylphenyl)-1-(4-fluorophenyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).