4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid

C25H29FO5S — CID 59442628

IUPAC4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid
SMILESCc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccccc3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C25H29FO5S/c1-17-21(26)14-20(15-22(17)32(2,29)30)25(31-16-18-8-9-18)12-10-24(11-13-25,23(27)28)19-6-4-3-5-7-19/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,27,28)
InChIKeyOBTVUIJTNFQEFF-UHFFFAOYSA-N
MW460.57 g/mol
LogP4.76
Rot. Bonds7

About 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid

4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid (PubChem CID 59442628) has the molecular formula C25H29FO5S and a molecular weight of 460.57 g/mol. Its IUPAC name is 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid
PubChem CID59442628
Molecular FormulaC25H29FO5S
Molecular Weight460.57 g/mol
Exact Mass460.17
IUPAC Name4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid
SMILESCc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccccc3)CC2)cc1S(C)(=O)=O
InChIInChI=1S/C25H29FO5S/c1-17-21(26)14-20(15-22(17)32(2,29)30)25(31-16-18-8-9-18)12-10-24(11-13-25,23(27)28)19-6-4-3-5-7-19/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,27,28)
InChIKeyOBTVUIJTNFQEFF-UHFFFAOYSA-N
XLogP4.76
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid (CID 59442628) is 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid is Cc1c(F)cc(C2(OCC3CC3)CCC(C(=O)O)(c3ccccc3)CC2)cc1S(C)(=O)=O.
What is the InChIKey of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid?
The InChIKey is OBTVUIJTNFQEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FO5S/c1-17-21(26)14-20(15-22(17)32(2,29)30)25(31-16-18-8-9-18)12-10-24(11-13-25,23(27)28)19-6-4-3-5-7-19/h3-7,14-15,18H,8-13,16H2,1-2H3,(H,27,28).
What are the key properties of 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid?
4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid has a molecular weight of 460.57 g/mol, XLogP of 4.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethoxy)-4-(3-fluoro-4-methyl-5-methylsulfonylphenyl)-1-phenylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 59442628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).