[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate

C24H26F4O3 — CID 139855254

IUPAC[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCC1CCC(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C24H26F4O3/c1-2-3-4-5-16-6-8-17(9-7-16)23(29)31-19-11-12-20-18(14-19)10-13-21(22(20)25)30-15-24(26,27)28/h2-3,10-14,16-17H,4-9,15H2,1H3/b3-2+
InChIKeyOQHIMIYHPTZVJP-NSCUHMNNSA-N
MW438.46 g/mol
LogP6.99
Rot. Bonds7

About [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate

[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate (PubChem CID 139855254) has the molecular formula C24H26F4O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
PubChem CID139855254
Molecular FormulaC24H26F4O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/CCC1CCC(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)CC1
InChIInChI=1S/C24H26F4O3/c1-2-3-4-5-16-6-8-17(9-7-16)23(29)31-19-11-12-20-18(14-19)10-13-21(22(20)25)30-15-24(26,27)28/h2-3,10-14,16-17H,4-9,15H2,1H3/b3-2+
InChIKeyOQHIMIYHPTZVJP-NSCUHMNNSA-N
XLogP6.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.46
LogP ≤ 56.99
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

(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 139854239
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139855697
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 90161487
(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139855683
(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
6-[(4-but-2-enoxyphenyl)-difluoromethoxy]-1-fluoro-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856337
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-propylbenzoate
CID 139856461
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 59929154
[3-fluoro-4-[(E)-pent-3-enyl]phenyl] 4-[6-[(E)-pent-3-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139866236
1-fluoro-6-[4-[(E)-pent-3-enyl]cyclohexyl]-2-(trifluoromethyl)naphthalene
CID 139856609
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971

Frequently Asked Questions

What is the IUPAC name of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The IUPAC name of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate (CID 139855254) is [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate is C/C=C/CCC1CCC(C(=O)Oc2ccc3c(F)c(OCC(F)(F)F)ccc3c2)CC1.
What is the InChIKey of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
The InChIKey is OQHIMIYHPTZVJP-NSCUHMNNSA-N. The full InChI is InChI=1S/C24H26F4O3/c1-2-3-4-5-16-6-8-17(9-7-16)23(29)31-19-11-12-20-18(14-19)10-13-21(22(20)25)30-15-24(26,27)28/h2-3,10-14,16-17H,4-9,15H2,1H3/b3-2+.
What are the key properties of [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate?
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139855254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).