[4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate

C20H21FO2 — CID 139853806

IUPAC[4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate
SMILESC/C=C/C1CCC(OC(=O)c2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C20H21FO2/c1-2-3-14-4-10-19(11-5-14)23-20(22)17-7-6-16-13-18(21)9-8-15(16)12-17/h2-3,6-9,12-14,19H,4-5,10-11H2,1H3/b3-2+
InChIKeyXORSOVMCPRLYET-NSCUHMNNSA-N
MW312.38 g/mol
LogP5.27
Rot. Bonds3

About [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate

[4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate (PubChem CID 139853806) has the molecular formula C20H21FO2 and a molecular weight of 312.38 g/mol. Its IUPAC name is [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate
PubChem CID139853806
Molecular FormulaC20H21FO2
Molecular Weight312.38 g/mol
Exact Mass312.15
IUPAC Name[4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate
SMILESC/C=C/C1CCC(OC(=O)c2ccc3cc(F)ccc3c2)CC1
InChIInChI=1S/C20H21FO2/c1-2-3-14-4-10-19(11-5-14)23-20(22)17-7-6-16-13-18(21)9-8-15(16)12-17/h2-3,6-9,12-14,19H,4-5,10-11H2,1H3/b3-2+
InChIKeyXORSOVMCPRLYET-NSCUHMNNSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.38
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate with MolForge

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Related Compounds

(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate
CID 139854332
cyclopropyl 4-fluorobenzoate
CID 126986458
[4-[2,3-difluoro-4-(4-prop-1-enylcyclohexyl)phenyl]cyclohexyl] 4-ethoxy-2-fluorobenzoate
CID 77471046
cyclopentyl 4-fluorobenzoate
CID 579482
[4-[(E)-2-cyanoethenyl]cyclohexyl] 4-ethylbenzoate
CID 19612719
naphthalene-2,6-dicarboperoxoic acid
CID 163709162
cyclobutyl 3,4-difluorobenzoate
CID 174934695
(4-methylcyclohexyl) 3-amino-4-fluorobenzoate
CID 61276815
piperidin-4-yl 4-fluorobenzoate
CID 22921983
(1-methylpiperidin-1-ium-4-yl) 4-fluorobenzoate
CID 7283235
(1-methylpiperidin-4-yl) 3-fluorobenzoate;hydrochloride
CID 2942243
cyclopropyl 4-hydroxybenzoate
CID 175929910

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate?
The IUPAC name of [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate (CID 139853806) is [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate.
What is the SMILES notation for [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate?
The canonical SMILES for [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate is C/C=C/C1CCC(OC(=O)c2ccc3cc(F)ccc3c2)CC1.
What is the InChIKey of [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate?
The InChIKey is XORSOVMCPRLYET-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H21FO2/c1-2-3-14-4-10-19(11-5-14)23-20(22)17-7-6-16-13-18(21)9-8-15(16)12-17/h2-3,6-9,12-14,19H,4-5,10-11H2,1H3/b3-2+.
What are the key properties of [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate?
[4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate has a molecular weight of 312.38 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-prop-1-enyl]cyclohexyl] 6-fluoronaphthalene-2-carboxylate is sourced from PubChem (CID 139853806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).