8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid

C26H30F6O3 — CID 160739876

IUPAC8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C26H30F6O3/c27-25(28,29)18-11-13-19(14-12-18)35-22-16-15-20-17(7-4-2-1-3-5-10-23(33)34)8-6-9-21(20)24(22)26(30,31)32/h6,8-9,15-16,18-19H,1-5,7,10-14H2,(H,33,34)
InChIKeyNQDPLDDDAVVYIP-UHFFFAOYSA-N
MW504.51 g/mol
LogP8.33
Rot. Bonds10

About 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid

8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid (PubChem CID 160739876) has the molecular formula C26H30F6O3 and a molecular weight of 504.51 g/mol. Its IUPAC name is 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid.

Molecular Properties

Compound Name8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid
PubChem CID160739876
Molecular FormulaC26H30F6O3
Molecular Weight504.51 g/mol
Exact Mass504.21
IUPAC Name8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid
SMILESO=C(O)CCCCCCCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12
InChIInChI=1S/C26H30F6O3/c27-25(28,29)18-11-13-19(14-12-18)35-22-16-15-20-17(7-4-2-1-3-5-10-23(33)34)8-6-9-21(20)24(22)26(30,31)32/h6,8-9,15-16,18-19H,1-5,7,10-14H2,(H,33,34)
InChIKeyNQDPLDDDAVVYIP-UHFFFAOYSA-N
XLogP8.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.51
LogP ≤ 58.33
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

6-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]hexanoic acid
CID 161019767
5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoic acid
CID 157314040
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
methyl 5-[6-(4-methylcyclohexyl)oxy-5-(trifluoromethyl)naphthalen-1-yl]pentanoate
CID 159414931
3-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methylamino]propanal
CID 144570535
N-prop-1-en-2-yl-N-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]butan-1-amine
CID 90065336
2-ethyl-6-methyl-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]piperidine-4-carboxylic acid
CID 73292236
methyl 9-[[5-(1,1-difluoroethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]methyl]-9-azabicyclo[3.3.1]nonane-3-carboxylate
CID 90065281
[8-(trifluoromethyl)-7-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methanol
CID 90028445
(3S)-2,2-dimethyl-3-[2-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]ethylamino]cyclobutane-1-carboxylic acid
CID 90025468
2-[(3S)-1-[[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-2-yl]methyl]pyrrolidin-3-yl]acetic acid
CID 73051049

Frequently Asked Questions

What is the IUPAC name of 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid?
The IUPAC name of 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid (CID 160739876) is 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid.
What is the SMILES notation for 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid?
The canonical SMILES for 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid is O=C(O)CCCCCCCc1cccc2c(C(F)(F)F)c(OC3CCC(C(F)(F)F)CC3)ccc12.
What is the InChIKey of 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid?
The InChIKey is NQDPLDDDAVVYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F6O3/c27-25(28,29)18-11-13-19(14-12-18)35-22-16-15-20-17(7-4-2-1-3-5-10-23(33)34)8-6-9-21(20)24(22)26(30,31)32/h6,8-9,15-16,18-19H,1-5,7,10-14H2,(H,33,34).
What are the key properties of 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid?
8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid has a molecular weight of 504.51 g/mol, XLogP of 8.33, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[5-(trifluoromethyl)-6-[4-(trifluoromethyl)cyclohexyl]oxynaphthalen-1-yl]octanoic acid is sourced from PubChem (CID 160739876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).