(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

C25H34F2O2 — CID 139869213

IUPAC(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(F)cc4F)CC3)CCC2C1
InChIInChI=1S/C25H34F2O2/c1-2-16-3-4-21-14-20(10-9-19(21)13-16)17-5-7-18(8-6-17)25(28)29-24-12-11-22(26)15-23(24)27/h11-12,15-21H,2-10,13-14H2,1H3
InChIKeyCRSZTLUJVQPWPH-UHFFFAOYSA-N
MW404.54 g/mol
LogP6.92
Rot. Bonds4

About (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate

(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (PubChem CID 139869213) has the molecular formula C25H34F2O2 and a molecular weight of 404.54 g/mol. Its IUPAC name is (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
PubChem CID139869213
Molecular FormulaC25H34F2O2
Molecular Weight404.54 g/mol
Exact Mass404.25
IUPAC Name(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
SMILESCCC1CCC2CC(C3CCC(C(=O)Oc4ccc(F)cc4F)CC3)CCC2C1
InChIInChI=1S/C25H34F2O2/c1-2-16-3-4-21-14-20(10-9-19(21)13-16)17-5-7-18(8-6-17)25(28)29-24-12-11-22(26)15-23(24)27/h11-12,15-21H,2-10,13-14H2,1H3
InChIKeyCRSZTLUJVQPWPH-UHFFFAOYSA-N
XLogP6.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.54
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2,4-difluorophenyl) 4-(6-ethyl-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

(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
(3-fluoro-4-methylphenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139868816
[4-(difluoromethoxy)-3,5-difluorophenyl] 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139869881
(2,4-difluorophenyl) 6-(4-pentylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869664
(2,6-difluoro-3-pyridinyl) 4-(4-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 19765540
(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
(4-but-3-enyl-2-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139867790
(2,3-difluorophenyl) 4-ethylcyclohexane-1-carboxylate
CID 139638411
(4-fluorophenyl) 4-(6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate
CID 139866770
[4-[2-(4-butylcyclohexyl)ethyl]-2-fluorophenyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 54337985
(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-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 (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate (CID 139869213) is (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is CCC1CCC2CC(C3CCC(C(=O)Oc4ccc(F)cc4F)CC3)CCC2C1.
What is the InChIKey of (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
The InChIKey is CRSZTLUJVQPWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F2O2/c1-2-16-3-4-21-14-20(10-9-19(21)13-16)17-5-7-18(8-6-17)25(28)29-24-12-11-22(26)15-23(24)27/h11-12,15-21H,2-10,13-14H2,1H3.
What are the key properties of (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate?
(2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate has a molecular weight of 404.54 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl) 4-(6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 139869213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).