methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate

C21H27F3O3 — CID 159287478

IUPACmethyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(OC1CC(C)CC(C)C1)C2C(F)(F)F
InChIInChI=1S/C21H27F3O3/c1-12-8-13(2)10-16(9-12)27-18-7-5-14-11-15(20(25)26-3)4-6-17(14)19(18)21(22,23)24/h4,6,11-13,16,18-19H,5,7-10H2,1-3H3
InChIKeyKZRPPDBZBBYKAN-UHFFFAOYSA-N
MW384.44 g/mol
LogP5.28
Rot. Bonds3

About methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate

methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate (PubChem CID 159287478) has the molecular formula C21H27F3O3 and a molecular weight of 384.44 g/mol. Its IUPAC name is methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
PubChem CID159287478
Molecular FormulaC21H27F3O3
Molecular Weight384.44 g/mol
Exact Mass384.19
IUPAC Namemethyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate
SMILESCOC(=O)c1ccc2c(c1)CCC(OC1CC(C)CC(C)C1)C2C(F)(F)F
InChIInChI=1S/C21H27F3O3/c1-12-8-13(2)10-16(9-12)27-18-7-5-14-11-15(20(25)26-3)4-6-17(14)19(18)21(22,23)24/h4,6,11-13,16,18-19H,5,7-10H2,1-3H3
InChIKeyKZRPPDBZBBYKAN-UHFFFAOYSA-N
XLogP5.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.44
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 1-formyl-2,3-dihydro-1H-indene-5-carboxylate
CID 86071683
(6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalen-1-yl)azanium
CID 163859823
methyl 6-[(3R,5R)-3,5-dimethylcyclohexyl]oxy-5-(trifluoromethyl)naphthalene-2-carboxylate
CID 118235961
methyl (3R)-3-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 155905494
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
methyl 6-(methylaminomethyl)-5-phenyl-5,6,7,8-tetrahydronaphthalene-2-carboxylate;hydrochloride
CID 18477138
methyl 3-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505320
2-[(1S)-5-[4-methoxycarbonyl-2-(trifluoromethyl)phenoxy]-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 24985210
methyl (8R)-8-hydroxy-13,14,15-trimethoxytricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaene-4-carboxylate
CID 25131122
methyl 6-(trifluoromethylsulfonyl)-7,8-dihydronaphthalene-2-carboxylate
CID 66663250
methyl 7-fluoro-8-oxo-6,7-dihydro-5H-naphthalene-2-carboxylate
CID 58406815
6-methoxycarbonyl-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 71383857

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The IUPAC name of methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate (CID 159287478) is methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate.
What is the SMILES notation for methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The canonical SMILES for methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate is COC(=O)c1ccc2c(c1)CCC(OC1CC(C)CC(C)C1)C2C(F)(F)F.
What is the InChIKey of methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
The InChIKey is KZRPPDBZBBYKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O3/c1-12-8-13(2)10-16(9-12)27-18-7-5-14-11-15(20(25)26-3)4-6-17(14)19(18)21(22,23)24/h4,6,11-13,16,18-19H,5,7-10H2,1-3H3.
What are the key properties of methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate?
methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate has a molecular weight of 384.44 g/mol, XLogP of 5.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,5-dimethylcyclohexyl)oxy-5-(trifluoromethyl)-5,6,7,8-tetrahydronaphthalene-2-carboxylate is sourced from PubChem (CID 159287478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).