methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate

C24H29F3O3 — CID 159414931

IUPACmethyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
SMILESCOC(=O)CCCCc1cccc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc12
InChIInChI=1S/C24H29F3O3/c1-16-10-12-18(13-11-16)30-21-15-14-19-17(6-3-4-9-22(28)29-2)7-5-8-20(19)23(21)24(25,26)27/h5,7-8,14-16,18H,3-4,6,9-13H2,1-2H3
InChIKeyUFVJKMIQCGIRIC-UHFFFAOYSA-N
MW422.49 g/mol
LogP6.70
Rot. Bonds7

About methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate

methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate (PubChem CID 159414931) has the molecular formula C24H29F3O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate.

Molecular Properties

Compound Namemethyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
PubChem CID159414931
Molecular FormulaC24H29F3O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Namemethyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
SMILESCOC(=O)CCCCc1cccc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc12
InChIInChI=1S/C24H29F3O3/c1-16-10-12-18(13-11-16)30-21-15-14-19-17(6-3-4-9-22(28)29-2)7-5-8-20(19)23(21)24(25,26)27/h5,7-8,14-16,18H,3-4,6,9-13H2,1-2H3
InChIKeyUFVJKMIQCGIRIC-UHFFFAOYSA-N
XLogP6.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
CID 157314040
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
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
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
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
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
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
CID 144570535

Frequently Asked Questions

What is the IUPAC name of methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate?
The IUPAC name of methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate (CID 159414931) is methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate.
What is the SMILES notation for methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate?
The canonical SMILES for methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate is COC(=O)CCCCc1cccc2c(C(F)(F)F)c(OC3CCC(C)CC3)ccc12.
What is the InChIKey of methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate?
The InChIKey is UFVJKMIQCGIRIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3O3/c1-16-10-12-18(13-11-16)30-21-15-14-19-17(6-3-4-9-22(28)29-2)7-5-8-20(19)23(21)24(25,26)27/h5,7-8,14-16,18H,3-4,6,9-13H2,1-2H3.
What are the key properties of methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate?
methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate has a molecular weight of 422.49 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate is sourced from PubChem (CID 159414931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).