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

C30H29F3O2 — CID 139854238

IUPAC(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
SMILESCCCCCC1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H29F3O2/c1-2-3-4-6-20-9-11-21(12-10-20)13-14-22-17-27(32)29(28(33)18-22)30(34)35-24-15-16-25-23(19-24)7-5-8-26(25)31/h5,7-8,15-21H,2-4,6,9-12H2,1H3
InChIKeyDUNCAAFESSASMA-UHFFFAOYSA-N
MW478.55 g/mol
LogP8.21
Rot. Bonds6

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

(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate (PubChem CID 139854238) has the molecular formula C30H29F3O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate.

Molecular Properties

Compound Name(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
PubChem CID139854238
Molecular FormulaC30H29F3O2
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
SMILESCCCCCC1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H29F3O2/c1-2-3-4-6-20-9-11-21(12-10-20)13-14-22-17-27(32)29(28(33)18-22)30(34)35-24-15-16-25-23(19-24)7-5-8-26(25)31/h5,7-8,15-21H,2-4,6,9-12H2,1H3
InChIKeyDUNCAAFESSASMA-UHFFFAOYSA-N
XLogP8.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.55
LogP ≤ 58.21
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139853890
(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate
CID 139854576
(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate
CID 139853913
(5,6-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-pentylcyclohexyl)benzoate
CID 139854624
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139853991
(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
1,4-bis[2-(4-pentylcyclohexyl)ethynyl]benzene
CID 19983762
1-ethyl-2-fluoro-4-[2-[4-(4-hexylcyclohexyl)cyclohexyl]ethynyl]benzene
CID 19984872
(6,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-(4-propylcyclohexyl)benzoate
CID 139853961
(4-cyano-3,5-difluorophenyl) 2,6-difluoro-4-[(4-pentylcyclohexyl)methoxy]benzoate
CID 54397868

Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
The IUPAC name of (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate (CID 139854238) is (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate.
What is the SMILES notation for (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
The canonical SMILES for (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate is CCCCCC1CCC(C#Cc2cc(F)c(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1.
What is the InChIKey of (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
The InChIKey is DUNCAAFESSASMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O2/c1-2-3-4-6-20-9-11-21(12-10-20)13-14-22-17-27(32)29(28(33)18-22)30(34)35-24-15-16-25-23(19-24)7-5-8-26(25)31/h5,7-8,15-21H,2-4,6,9-12H2,1H3.
What are the key properties of (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate?
(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate has a molecular weight of 478.55 g/mol, XLogP of 8.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate is sourced from PubChem (CID 139854238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).