(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C25H35FO3 — CID 139866803

IUPAC(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C3CCC4CC(C)CCC4C3)CC2)c(F)c1
InChIInChI=1S/C25H35FO3/c1-16-3-4-21-14-20(10-9-19(21)13-16)17-5-7-18(8-6-17)25(27)29-24-12-11-22(28-2)15-23(24)26/h11-12,15-21H,3-10,13-14H2,1-2H3
InChIKeyAOLYRMRBVHECDT-UHFFFAOYSA-N
MW402.55 g/mol
LogP6.40
Rot. Bonds4

About (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139866803) has the molecular formula C25H35FO3 and a molecular weight of 402.55 g/mol. Its IUPAC name is (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
PubChem CID139866803
Molecular FormulaC25H35FO3
Molecular Weight402.55 g/mol
Exact Mass402.26
IUPAC Name(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCOc1ccc(OC(=O)C2CCC(C3CCC4CC(C)CCC4C3)CC2)c(F)c1
InChIInChI=1S/C25H35FO3/c1-16-3-4-21-14-20(10-9-19(21)13-16)17-5-7-18(8-6-17)25(27)29-24-12-11-22(28-2)15-23(24)26/h11-12,15-21H,3-10,13-14H2,1-2H3
InChIKeyAOLYRMRBVHECDT-UHFFFAOYSA-N
XLogP6.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.55
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-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

(3-fluoro-4-methoxyphenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139867092
(3,4-difluorophenyl) 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate;molecular hydrogen
CID 161466235
(2-fluoro-4-prop-2-enoxyphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866201
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869213
[4-(difluoromethoxy)-3-fluorophenyl] 4-methylcyclohexane-1-carboxylate
CID 20591362
[4-[(E)-but-2-enoxy]-3,5-difluorophenyl] 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139870320
[3,5-difluoro-4-(trifluoromethoxy)phenyl] 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 20654468
(2-fluoro-4-methoxyphenyl)-(4-methylcyclohexyl)methanone
CID 81304901
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869137
[2-fluoro-4-(trifluoromethyl)phenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139867653
(4-cyclohexyl-2,3-difluorophenyl) 4-(2-fluoro-4-methoxyphenyl)cyclohexane-1-carboxylate
CID 163618585
(3-fluoro-4-prop-2-enoxyphenyl) 4-(6-pentyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868375

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139866803) is (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is COc1ccc(OC(=O)C2CCC(C3CCC4CC(C)CCC4C3)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The InChIKey is AOLYRMRBVHECDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FO3/c1-16-3-4-21-14-20(10-9-19(21)13-16)17-5-7-18(8-6-17)25(27)29-24-12-11-22(28-2)15-23(24)26/h11-12,15-21H,3-10,13-14H2,1-2H3.
What are the key properties of (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
(2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 402.55 g/mol, XLogP of 6.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methoxyphenyl) 4-(6-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139866803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).