(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate

C30H27F5O2 — CID 139853890

IUPAC(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
SMILESCCCCCC1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C30H27F5O2/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-14-24(31)27(25(32)15-20)30(36)37-22-12-13-23-21(16-22)17-26(33)29(35)28(23)34/h12-19H,2-9H2,1H3
InChIKeyJSOQPMSOAUPBDW-UHFFFAOYSA-N
MW514.53 g/mol
LogP8.49
Rot. Bonds6

About (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate

(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate (PubChem CID 139853890) has the molecular formula C30H27F5O2 and a molecular weight of 514.53 g/mol. Its IUPAC name is (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate.

Molecular Properties

Compound Name(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
PubChem CID139853890
Molecular FormulaC30H27F5O2
Molecular Weight514.53 g/mol
Exact Mass514.19
IUPAC Name(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
SMILESCCCCCC1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1
InChIInChI=1S/C30H27F5O2/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-14-24(31)27(25(32)15-20)30(36)37-22-12-13-23-21(16-22)17-26(33)29(35)28(23)34/h12-19H,2-9H2,1H3
InChIKeyJSOQPMSOAUPBDW-UHFFFAOYSA-N
XLogP8.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.53
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139854238
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139854392
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate
CID 139854576
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629
(6,7-difluoronaphthalen-2-yl) 4-heptylcyclohexane-1-carboxylate
CID 139853971
6-(4-butylcyclohexyl)-1,2,3-trifluoronaphthalene
CID 58840081
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate
CID 139853913
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872

Frequently Asked Questions

What is the IUPAC name of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
The IUPAC name of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate (CID 139853890) is (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate.
What is the SMILES notation for (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
The canonical SMILES for (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate is CCCCCC1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)c(F)c(F)cc4c3)c(F)c2)CC1.
What is the InChIKey of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
The InChIKey is JSOQPMSOAUPBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F5O2/c1-2-3-4-5-18-6-8-19(9-7-18)10-11-20-14-24(31)27(25(32)15-20)30(36)37-22-12-13-23-21(16-22)17-26(33)29(35)28(23)34/h12-19H,2-9H2,1H3.
What are the key properties of (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate has a molecular weight of 514.53 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate is sourced from PubChem (CID 139853890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).