(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate

C20H21FO2 — CID 139854635

IUPAC(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC(C(=O)Oc2ccc3c(F)cccc3c2)CC1
InChIInChI=1S/C20H21FO2/c1-2-4-14-7-9-15(10-8-14)20(22)23-17-11-12-18-16(13-17)5-3-6-19(18)21/h2-6,11-15H,7-10H2,1H3/b4-2+
InChIKeyAEIRZMXYONJSEJ-DUXPYHPUSA-N
MW312.38 g/mol
LogP5.27
Rot. Bonds3

About (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate

(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate (PubChem CID 139854635) has the molecular formula C20H21FO2 and a molecular weight of 312.38 g/mol. Its IUPAC name is (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
PubChem CID139854635
Molecular FormulaC20H21FO2
Molecular Weight312.38 g/mol
Exact Mass312.15
IUPAC Name(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC(C(=O)Oc2ccc3c(F)cccc3c2)CC1
InChIInChI=1S/C20H21FO2/c1-2-4-14-7-9-15(10-8-14)20(22)23-17-11-12-18-16(13-17)5-3-6-19(18)21/h2-6,11-15H,7-10H2,1H3/b4-2+
InChIKeyAEIRZMXYONJSEJ-DUXPYHPUSA-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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139855683
(5-fluoronaphthalen-2-yl) 4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139853991
(3,4,5-trifluorophenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139868055
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
(2,6-difluorophenyl) cyclopropanecarboxylate
CID 175366528
[4-[(E)-but-2-enoxy]-3-fluorophenyl] 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]cyclohexane-1-carboxylate
CID 139868366
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 139854239
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 57096609
(5,6,7-trifluoronaphthalen-2-yl) 2,6-difluoro-4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139854392
[4-(cyclopropanecarbonyloxy)-2-fluorophenyl]boronic acid
CID 174763005

Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate (CID 139854635) is (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate is C/C=C/C1CCC(C(=O)Oc2ccc3c(F)cccc3c2)CC1.
What is the InChIKey of (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is AEIRZMXYONJSEJ-DUXPYHPUSA-N. The full InChI is InChI=1S/C20H21FO2/c1-2-4-14-7-9-15(10-8-14)20(22)23-17-11-12-18-16(13-17)5-3-6-19(18)21/h2-6,11-15H,7-10H2,1H3/b4-2+.
What are the key properties of (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-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 (5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139854635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).