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

C26H31F2NO2 — CID 139870268

IUPAC(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1
InChIInChI=1S/C26H31F2NO2/c1-2-16-6-8-17(9-7-16)18-10-12-21-19(14-18)4-3-5-22(21)26(30)31-23-13-11-20(15-29)24(27)25(23)28/h2,11,13,16-19,21-22H,1,3-10,12,14H2
InChIKeyMIRNBMJBYBPENP-UHFFFAOYSA-N
MW427.54 g/mol
LogP6.57
Rot. Bonds4

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

(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (PubChem CID 139870268) has the molecular formula C26H31F2NO2 and a molecular weight of 427.54 g/mol. Its IUPAC name is (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.

Molecular Properties

Compound Name(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
PubChem CID139870268
Molecular FormulaC26H31F2NO2
Molecular Weight427.54 g/mol
Exact Mass427.23
IUPAC Name(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
SMILESC=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1
InChIInChI=1S/C26H31F2NO2/c1-2-16-6-8-17(9-7-16)18-10-12-21-19(14-18)4-3-5-22(21)26(30)31-23-13-11-20(15-29)24(27)25(23)28/h2,11,13,16-19,21-22H,1,3-10,12,14H2
InChIKeyMIRNBMJBYBPENP-UHFFFAOYSA-N
XLogP6.57
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-cyano-2,3-difluorophenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869644
(4-cyano-2,3-difluorophenyl) 6-(4-butylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868475
(4-cyanophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868090
(4-fluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868819
(2,3-difluoro-4-methylphenyl) 6-[4-[(E)-prop-1-enyl]cyclohexyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139867462
(4-but-3-enyl-2,3-difluorophenyl) 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139869990
[3-fluoro-4-(trifluoromethyl)phenyl] 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868464
[4-(difluoromethoxy)-2,3-difluorophenyl] 6-(4-methylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139866178
(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-cyano-2,3-difluorophenyl) 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139869151
(4-cyano-3-fluorophenyl) 6-(4-heptylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate
CID 139868002
(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

Frequently Asked Questions

What is the IUPAC name of (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The IUPAC name of (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate (CID 139870268) is (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate.
What is the SMILES notation for (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The canonical SMILES for (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is C=CC1CCC(C2CCC3C(CCCC3C(=O)Oc3ccc(C#N)c(F)c3F)C2)CC1.
What is the InChIKey of (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
The InChIKey is MIRNBMJBYBPENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F2NO2/c1-2-16-6-8-17(9-7-16)18-10-12-21-19(14-18)4-3-5-22(21)26(30)31-23-13-11-20(15-29)24(27)25(23)28/h2,11,13,16-19,21-22H,1,3-10,12,14H2.
What are the key properties of (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate?
(4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate has a molecular weight of 427.54 g/mol, XLogP of 6.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-2,3-difluorophenyl) 6-(4-ethenylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1-carboxylate is sourced from PubChem (CID 139870268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).