(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

C25H33FO2 — CID 139868819

IUPAC(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C25H33FO2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(27)28-22-13-11-21(26)12-14-22/h2,11-14,17-20,23-24H,1,3-10,15-16H2
InChIKeyCBQSQLDEMRZULM-UHFFFAOYSA-N
MW384.54 g/mol
LogP6.56
Rot. Bonds4

About (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate

(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139868819) has the molecular formula C25H33FO2 and a molecular weight of 384.54 g/mol. Its IUPAC name is (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139868819
Molecular FormulaC25H33FO2
Molecular Weight384.54 g/mol
Exact Mass384.25
IUPAC Name(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(F)cc3)C2)CC1
InChIInChI=1S/C25H33FO2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(27)28-22-13-11-21(26)12-14-22/h2,11-14,17-20,23-24H,1,3-10,15-16H2
InChIKeyCBQSQLDEMRZULM-UHFFFAOYSA-N
XLogP6.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.54
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868090
(4-fluorophenyl) (1S,4aS,8aR)-6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 20808114
[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868464
(4-fluorophenyl) 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 22383206
(4-prop-2-enoxyphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867457
(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139870268
(4-methylphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869173
[3-fluoro-4-(trifluoromethyl)phenyl] 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866889
[4-(difluoromethoxy)phenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866482
(2-fluoro-4-prop-2-enoxyphenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869137
[4-(trifluoromethyl)phenyl] 6-(4-ethylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868576
(3-fluoro-4-prop-2-enoxyphenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866890

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139868819) is (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(F)cc3)C2)CC1.
What is the InChIKey of (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is CBQSQLDEMRZULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FO2/c1-2-17-6-8-18(9-7-17)19-10-15-23-20(16-19)4-3-5-24(23)25(27)28-22-13-11-21(26)12-14-22/h2,11-14,17-20,23-24H,1,3-10,15-16H2.
What are the key properties of (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 384.54 g/mol, XLogP of 6.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139868819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).