(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate

C28H26F2O2 — CID 139854576

IUPAC(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate
SMILESCCCC1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H26F2O2/c1-2-4-19-7-9-20(10-8-19)11-12-21-13-15-25(27(30)17-21)28(31)32-23-14-16-24-22(18-23)5-3-6-26(24)29/h3,5-6,13-20H,2,4,7-10H2,1H3
InChIKeyAZUZPRKFGANNQS-UHFFFAOYSA-N
MW432.51 g/mol
LogP7.30
Rot. Bonds4

About (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate

(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate (PubChem CID 139854576) has the molecular formula C28H26F2O2 and a molecular weight of 432.51 g/mol. Its IUPAC name is (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate.

Molecular Properties

Compound Name(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate
PubChem CID139854576
Molecular FormulaC28H26F2O2
Molecular Weight432.51 g/mol
Exact Mass432.19
IUPAC Name(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate
SMILESCCCC1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1
InChIInChI=1S/C28H26F2O2/c1-2-4-19-7-9-20(10-8-19)11-12-21-13-15-25(27(30)17-21)28(31)32-23-14-16-24-22(18-23)5-3-6-26(24)29/h3,5-6,13-20H,2,4,7-10H2,1H3
InChIKeyAZUZPRKFGANNQS-UHFFFAOYSA-N
XLogP7.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate
CID 139853913
(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139854238
(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-pentylcyclohexyl)ethynyl]benzoate
CID 139853890
ethane;phenyl 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 91162362
[4-(trifluoromethoxy)phenyl] 2-fluoro-4-(4-propylcyclohexyl)benzoate
CID 71436680
(5-fluoronaphthalen-2-yl) 4-propylbenzoate
CID 139854658
(3,4,5-trifluorophenyl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]benzoate
CID 22886782
(3,4,5-trifluorophenyl) 2,3-difluoro-4-(4-propylcyclohexyl)benzoate
CID 118858603
(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 139854239
(4-ethylphenyl) 4-[1,1-difluoro-3-(4-propylcyclohexyl)propoxy]-2-fluorobenzoate
CID 59048923

Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate?
The IUPAC name of (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate (CID 139854576) is (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate.
What is the SMILES notation for (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate?
The canonical SMILES for (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate is CCCC1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1.
What is the InChIKey of (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate?
The InChIKey is AZUZPRKFGANNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2O2/c1-2-4-19-7-9-20(10-8-19)11-12-21-13-15-25(27(30)17-21)28(31)32-23-14-16-24-22(18-23)5-3-6-26(24)29/h3,5-6,13-20H,2,4,7-10H2,1H3.
What are the key properties of (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate?
(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate has a molecular weight of 432.51 g/mol, XLogP of 7.30, 4 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-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate is sourced from PubChem (CID 139854576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).