(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate

C30H28F2O2 — CID 139853913

IUPAC(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate
SMILESC/C=C/CCC1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H28F2O2/c1-2-3-4-6-21-9-11-22(12-10-21)13-14-23-15-17-27(29(32)19-23)30(33)34-25-16-18-26-24(20-25)7-5-8-28(26)31/h2-3,5,7-8,15-22H,4,6,9-12H2,1H3/b3-2+
InChIKeyOBNUMUNZSJDBAT-NSCUHMNNSA-N
MW458.55 g/mol
LogP7.85
Rot. Bonds5

About (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate

(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate (PubChem CID 139853913) has the molecular formula C30H28F2O2 and a molecular weight of 458.55 g/mol. Its IUPAC name is (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate.

Molecular Properties

Compound Name(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate
PubChem CID139853913
Molecular FormulaC30H28F2O2
Molecular Weight458.55 g/mol
Exact Mass458.21
IUPAC Name(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate
SMILESC/C=C/CCC1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)c(F)c2)CC1
InChIInChI=1S/C30H28F2O2/c1-2-3-4-6-21-9-11-22(12-10-21)13-14-23-15-17-27(29(32)19-23)30(33)34-25-16-18-26-24(20-25)7-5-8-28(26)31/h2-3,5,7-8,15-22H,4,6,9-12H2,1H3/b3-2+
InChIKeyOBNUMUNZSJDBAT-NSCUHMNNSA-N
XLogP7.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.55
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]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-fluoronaphthalen-2-yl) 2-fluoro-4-[2-(4-propylcyclohexyl)ethynyl]benzoate
CID 139854576
(5-fluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139854238
(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
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139854392
(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139854635
(6,7-difluoronaphthalen-2-yl) 2-fluoro-4-[(E)-pent-3-enyl]benzoate
CID 139853957
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 139855254
[4-[2-(2-fluoro-4-methylphenyl)ethynyl]phenyl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 59929154
1,2,3-trifluoro-6-[2-[4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethyl]phenyl]ethynyl]naphthalene
CID 139858932
1,3-difluoro-5-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]-2-(2,2,2-trifluoroethoxy)naphthalene
CID 139856066

Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate?
The IUPAC name of (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate (CID 139853913) is (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate.
What is the SMILES notation for (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate?
The canonical SMILES for (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate is C/C=C/CCC1CCC(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-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate?
The InChIKey is OBNUMUNZSJDBAT-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H28F2O2/c1-2-3-4-6-21-9-11-22(12-10-21)13-14-23-15-17-27(29(32)19-23)30(33)34-25-16-18-26-24(20-25)7-5-8-28(26)31/h2-3,5,7-8,15-22H,4,6,9-12H2,1H3/b3-2+.
What are the key properties of (5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate?
(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate has a molecular weight of 458.55 g/mol, XLogP of 7.85, 5 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-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate is sourced from PubChem (CID 139853913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).