(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate

C24H30F2O2 — CID 139853971

IUPAC(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc3cc(F)c(F)cc3c2)CC1
InChIInChI=1S/C24H30F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)24(27)28-21-13-12-19-15-22(25)23(26)16-20(19)14-21/h12-18H,2-11H2,1H3
InChIKeyQJLJLELOAGBOCS-UHFFFAOYSA-N
MW388.50 g/mol
LogP7.19
Rot. Bonds8

About (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate

(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate (PubChem CID 139853971) has the molecular formula C24H30F2O2 and a molecular weight of 388.50 g/mol. Its IUPAC name is (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
PubChem CID139853971
Molecular FormulaC24H30F2O2
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C(=O)Oc2ccc3cc(F)c(F)cc3c2)CC1
InChIInChI=1S/C24H30F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)24(27)28-21-13-12-19-15-22(25)23(26)16-20(19)14-21/h12-18H,2-11H2,1H3
InChIKeyQJLJLELOAGBOCS-UHFFFAOYSA-N
XLogP7.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.50
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
(3,4,5-trifluorophenyl) 4-heptylcyclohexane-1-carboxylate
CID 18646075
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
[4-(difluoromethylsulfanyl)-3-fluorophenyl] 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 56633222
(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 139854239
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
pentakis((3-chloro-4-sulfanylphenyl) 4-heptylcyclohexane-1-carboxylate);pentahydrofluoride
CID 173376059
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567

Frequently Asked Questions

What is the IUPAC name of (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate?
The IUPAC name of (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate (CID 139853971) is (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate.
What is the SMILES notation for (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate?
The canonical SMILES for (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate is CCCCCCCC1CCC(C(=O)Oc2ccc3cc(F)c(F)cc3c2)CC1.
What is the InChIKey of (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate?
The InChIKey is QJLJLELOAGBOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O2/c1-2-3-4-5-6-7-17-8-10-18(11-9-17)24(27)28-21-13-12-19-15-22(25)23(26)16-20(19)14-21/h12-18H,2-11H2,1H3.
What are the key properties of (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate?
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate has a molecular weight of 388.50 g/mol, XLogP of 7.19, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate is sourced from PubChem (CID 139853971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).