2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid

C28H35F3O3 — CID 152906420

IUPAC2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
SMILESCC1CCC(Oc2ccc3ccc(CCC4CCC(CC(=O)O)CC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H35F3O3/c1-18-2-13-23(14-3-18)34-25-15-12-22-11-10-20(16-24(22)27(25)28(29,30)31)7-4-19-5-8-21(9-6-19)17-26(32)33/h10-12,15-16,18-19,21,23H,2-9,13-14,17H2,1H3,(H,32,33)
InChIKeyUGINAWAVFBDBHY-UHFFFAOYSA-N
MW476.58 g/mol
LogP8.03
Rot. Bonds7

About 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid

2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid (PubChem CID 152906420) has the molecular formula C28H35F3O3 and a molecular weight of 476.58 g/mol. Its IUPAC name is 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
PubChem CID152906420
Molecular FormulaC28H35F3O3
Molecular Weight476.58 g/mol
Exact Mass476.25
IUPAC Name2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
SMILESCC1CCC(Oc2ccc3ccc(CCC4CCC(CC(=O)O)CC4)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C28H35F3O3/c1-18-2-13-23(14-3-18)34-25-15-12-22-11-10-20(16-24(22)27(25)28(29,30)31)7-4-19-5-8-21(9-6-19)17-26(32)33/h10-12,15-16,18-19,21,23H,2-9,13-14,17H2,1H3,(H,32,33)
InChIKeyUGINAWAVFBDBHY-UHFFFAOYSA-N
XLogP8.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.58
LogP ≤ 58.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid (CID 152906420) is 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid is CC1CCC(Oc2ccc3ccc(CCC4CCC(CC(=O)O)CC4)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid?
The InChIKey is UGINAWAVFBDBHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3O3/c1-18-2-13-23(14-3-18)34-25-15-12-22-11-10-20(16-24(22)27(25)28(29,30)31)7-4-19-5-8-21(9-6-19)17-26(32)33/h10-12,15-16,18-19,21,23H,2-9,13-14,17H2,1H3,(H,32,33).
What are the key properties of 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid?
2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid has a molecular weight of 476.58 g/mol, XLogP of 8.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 152906420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).