(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate

C28H28F4O2 — CID 139854624

IUPAC(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H28F4O2/c1-2-3-4-5-17-6-8-18(9-7-17)20-15-24(30)26(25(31)16-20)28(33)34-21-11-12-22-19(14-21)10-13-23(29)27(22)32/h10-18H,2-9H2,1H3
InChIKeyVZDCXRSLXRKKRC-UHFFFAOYSA-N
MW472.52 g/mol
LogP8.47
Rot. Bonds7

About (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate

(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate (PubChem CID 139854624) has the molecular formula C28H28F4O2 and a molecular weight of 472.52 g/mol. Its IUPAC name is (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Name(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
PubChem CID139854624
Molecular FormulaC28H28F4O2
Molecular Weight472.52 g/mol
Exact Mass472.20
IUPAC Name(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H28F4O2/c1-2-3-4-5-17-6-8-18(9-7-17)20-15-24(30)26(25(31)16-20)28(33)34-21-11-12-22-19(14-21)10-13-23(29)27(22)32/h10-18H,2-9H2,1H3
InChIKeyVZDCXRSLXRKKRC-UHFFFAOYSA-N
XLogP8.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.52
LogP ≤ 58.47
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

(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139853890
1,2-difluoro-6-[4-(4-hexylcyclohexyl)cyclohexyl]naphthalene
CID 139850164
(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 139854239
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139854238
[2,6-difluoro-4-(4-pentylcyclohexyl)phenyl] acetate
CID 54042574
[5-fluoro-6-(trifluoromethyl)naphthalen-2-yl] 4-(4-propylcyclohexyl)benzoate
CID 139856122
(3,4,5-trifluorophenyl) 2,6-difluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 59915717
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304
1-fluoro-6-(4-hexylcyclohexyl)naphthalen-2-ol
CID 139850039

Frequently Asked Questions

What is the IUPAC name of (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate (CID 139854624) is (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2cc(F)c(C(=O)Oc3ccc4c(F)c(F)ccc4c3)c(F)c2)CC1.
What is the InChIKey of (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate?
The InChIKey is VZDCXRSLXRKKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4O2/c1-2-3-4-5-17-6-8-18(9-7-17)20-15-24(30)26(25(31)16-20)28(33)34-21-11-12-22-19(14-21)10-13-23(29)27(22)32/h10-18H,2-9H2,1H3.
What are the key properties of (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate?
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate has a molecular weight of 472.52 g/mol, XLogP of 8.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 139854624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).