(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate

C28H25FO2 — CID 139853991

IUPAC(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
SMILESC/C=C/C1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)cc2)CC1
InChIInChI=1S/C28H25FO2/c1-2-4-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)28(30)31-25-17-18-26-24(19-25)5-3-6-27(26)29/h2-6,13-21H,7-10H2,1H3/b4-2+
InChIKeyFUCVRHLFXQZCGN-DUXPYHPUSA-N
MW412.50 g/mol
LogP6.93
Rot. Bonds3

About (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate

(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate (PubChem CID 139853991) has the molecular formula C28H25FO2 and a molecular weight of 412.50 g/mol. Its IUPAC name is (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate.

Molecular Properties

Compound Name(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
PubChem CID139853991
Molecular FormulaC28H25FO2
Molecular Weight412.50 g/mol
Exact Mass412.18
IUPAC Name(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
SMILESC/C=C/C1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)cc2)CC1
InChIInChI=1S/C28H25FO2/c1-2-4-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)28(30)31-25-17-18-26-24(19-25)5-3-6-27(26)29/h2-6,13-21H,7-10H2,1H3/b4-2+
InChIKeyFUCVRHLFXQZCGN-DUXPYHPUSA-N
XLogP6.93
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.50
LogP ≤ 56.93
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'}

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Related Compounds

(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
(5-fluoronaphthalen-2-yl) 2-fluoro-4-[2-[4-[(E)-pent-3-enyl]cyclohexyl]ethynyl]benzoate
CID 139853913
(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-propylbenzoate
CID 139854658
(5-fluoronaphthalen-2-yl) 4-(4-propylcyclohexyl)benzoate
CID 139854243
1-chloro-4-[4-[2-(4-prop-1-enylcyclohexyl)ethynyl]phenyl]benzene
CID 54513787
(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139855683
[4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate
CID 139853806
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-(4-pentylcyclohexyl)ethynyl]benzoate
CID 139853890
(3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867912

Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?
The IUPAC name of (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate (CID 139853991) is (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate.
What is the SMILES notation for (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?
The canonical SMILES for (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate is C/C=C/C1CCC(C#Cc2ccc(C(=O)Oc3ccc4c(F)cccc4c3)cc2)CC1.
What is the InChIKey of (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?
The InChIKey is FUCVRHLFXQZCGN-DUXPYHPUSA-N. The full InChI is InChI=1S/C28H25FO2/c1-2-4-20-7-9-21(10-8-20)11-12-22-13-15-23(16-14-22)28(30)31-25-17-18-26-24(19-25)5-3-6-27(26)29/h2-6,13-21H,7-10H2,1H3/b4-2+.
What are the key properties of (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate?
(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate has a molecular weight of 412.50 g/mol, XLogP of 6.93, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate is sourced from PubChem (CID 139853991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).