4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid

C28H35F3O3 — CID 118255510

IUPAC4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc2ccc(OC3CCC(C)CC3)c(C(F)(F)F)c2c1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H35F3O3/c1-3-23(18-6-9-20(10-7-18)27(32)33)21-11-8-19-12-15-25(26(24(19)16-21)28(29,30)31)34-22-13-4-17(2)5-14-22/h8,11-12,15-18,20,22-23H,3-7,9-10,13-14H2,1-2H3,(H,32,33)
InChIKeyQUYTXTCOLPMQAS-UHFFFAOYSA-N
MW476.58 g/mol
LogP8.20
Rot. Bonds6

About 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid

4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid (PubChem CID 118255510) has the molecular formula C28H35F3O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
PubChem CID118255510
Molecular FormulaC28H35F3O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid
SMILESCCC(c1ccc2ccc(OC3CCC(C)CC3)c(C(F)(F)F)c2c1)C1CCC(C(=O)O)CC1
InChIInChI=1S/C28H35F3O3/c1-3-23(18-6-9-20(10-7-18)27(32)33)21-11-8-19-12-15-25(26(24(19)16-21)28(29,30)31)34-22-13-4-17(2)5-14-22/h8,11-12,15-18,20,22-23H,3-7,9-10,13-14H2,1-2H3,(H,32,33)
InChIKeyQUYTXTCOLPMQAS-UHFFFAOYSA-N
XLogP8.20
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 58.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid (CID 118255510) is 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid is CCC(c1ccc2ccc(OC3CCC(C)CC3)c(C(F)(F)F)c2c1)C1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
The InChIKey is QUYTXTCOLPMQAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O3/c1-3-23(18-6-9-20(10-7-18)27(32)33)21-11-8-19-12-15-25(26(24(19)16-21)28(29,30)31)34-22-13-4-17(2)5-14-22/h8,11-12,15-18,20,22-23H,3-7,9-10,13-14H2,1-2H3,(H,32,33).
What are the key properties of 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid?
4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid has a molecular weight of 476.58 g/mol, XLogP of 8.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]propyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118255510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).