5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid

C23H27F3O3 — CID 157314040

IUPAC5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
SMILESCC1CCC(Oc2ccc3c(CCCCC(=O)O)cccc3c2C(F)(F)F)CC1
InChIInChI=1S/C23H27F3O3/c1-15-9-11-17(12-10-15)29-20-14-13-18-16(5-2-3-8-21(27)28)6-4-7-19(18)22(20)23(24,25)26/h4,6-7,13-15,17H,2-3,5,8-12H2,1H3,(H,27,28)
InChIKeySEJNPMSAPSYQCM-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.61
Rot. Bonds7

About 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid

5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid (PubChem CID 157314040) has the molecular formula C23H27F3O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
PubChem CID157314040
Molecular FormulaC23H27F3O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
SMILESCC1CCC(Oc2ccc3c(CCCCC(=O)O)cccc3c2C(F)(F)F)CC1
InChIInChI=1S/C23H27F3O3/c1-15-9-11-17(12-10-15)29-20-14-13-18-16(5-2-3-8-21(27)28)6-4-7-19(18)22(20)23(24,25)26/h4,6-7,13-15,17H,2-3,5,8-12H2,1H3,(H,27,28)
InChIKeySEJNPMSAPSYQCM-UHFFFAOYSA-N
XLogP6.61
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
CID 159414931
8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid
CID 160739876
6-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]hexanoic acid
CID 161019767
6-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]hexanoic acid
CID 73294377
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanoic acid
CID 73294374
ethane;methoxymethane;3-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methylamino]propanal
CID 144570538
1-methyl-N-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]cyclohexan-1-amine
CID 135244397
1-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)quinolin-2-yl]ethanone
CID 118243912
1-[[1-carboxy-6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-2-yl]methyl]piperidine-4-carboxylic acid
CID 90026034
2-[4-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]cyclohexyl]acetic acid
CID 152906420
ethyl cyclohexanecarboxylate;ethyl 1-[[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]methyl]piperidine-4-carboxylate;6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalene-1-carbaldehyde
CID 161348098
N-prop-1-en-2-yl-N-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]butan-1-amine
CID 90065336

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid?
The IUPAC name of 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid (CID 157314040) is 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid.
What is the SMILES notation for 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid?
The canonical SMILES for 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid is CC1CCC(Oc2ccc3c(CCCCC(=O)O)cccc3c2C(F)(F)F)CC1.
What is the InChIKey of 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid?
The InChIKey is SEJNPMSAPSYQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3O3/c1-15-9-11-17(12-10-15)29-20-14-13-18-16(5-2-3-8-21(27)28)6-4-7-19(18)22(20)23(24,25)26/h4,6-7,13-15,17H,2-3,5,8-12H2,1H3,(H,27,28).
What are the key properties of 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid?
5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid has a molecular weight of 408.46 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid is sourced from PubChem (CID 157314040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).