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

C20H20ClFO2 — CID 139855683

IUPAC(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC(C(=O)Oc2ccc3c(F)c(Cl)ccc3c2)CC1
InChIInChI=1S/C20H20ClFO2/c1-2-3-13-4-6-14(7-5-13)20(23)24-16-9-10-17-15(12-16)8-11-18(21)19(17)22/h2-3,8-14H,4-7H2,1H3/b3-2+
InChIKeyCASWQONAROUTER-NSCUHMNNSA-N
MW346.83 g/mol
LogP5.92
Rot. Bonds3

About (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate

(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate (PubChem CID 139855683) has the molecular formula C20H20ClFO2 and a molecular weight of 346.83 g/mol. Its IUPAC name is (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
PubChem CID139855683
Molecular FormulaC20H20ClFO2
Molecular Weight346.83 g/mol
Exact Mass346.11
IUPAC Name(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
SMILESC/C=C/C1CCC(C(=O)Oc2ccc3c(F)c(Cl)ccc3c2)CC1
InChIInChI=1S/C20H20ClFO2/c1-2-3-13-4-6-14(7-5-13)20(23)24-16-9-10-17-15(12-16)8-11-18(21)19(17)22/h2-3,8-14H,4-7H2,1H3/b3-2+
InChIKeyCASWQONAROUTER-NSCUHMNNSA-N
XLogP5.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.83
LogP ≤ 55.92
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

(5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate
CID 139854635
(5,6-difluoronaphthalen-2-yl) 4-propylcyclohexane-1-carboxylate
CID 139854239
[5-fluoro-6-(2,2,2-trifluoroethoxy)naphthalen-2-yl] 4-[(E)-pent-3-enyl]cyclohexane-1-carboxylate
CID 139855254
(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
[7-(cyclopropanecarbonyloxy)naphthalen-2-yl] cyclopropanecarboxylate
CID 21495442
[6-(4-methylcyclohexanecarbonyl)oxynaphthalen-2-yl] 4-methylcyclohexane-1-carboxylate
CID 126692821
(5,6,7-trifluoronaphthalen-2-yl) 4-pentylcyclohexane-1-carboxylate
CID 139854653
naphthalen-2-yl cyclopropanecarboxylate
CID 532295
[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
(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-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethynyl]benzoate
CID 139853991
(4-cyano-3-fluorophenyl) 4-(5-prop-1-enyl-1,3-dioxan-2-yl)cyclohexane-1-carboxylate
CID 57096609

Frequently Asked Questions

What is the IUPAC name of (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
The IUPAC name of (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate (CID 139855683) is (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate.
What is the SMILES notation for (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
The canonical SMILES for (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate is C/C=C/C1CCC(C(=O)Oc2ccc3c(F)c(Cl)ccc3c2)CC1.
What is the InChIKey of (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
The InChIKey is CASWQONAROUTER-NSCUHMNNSA-N. The full InChI is InChI=1S/C20H20ClFO2/c1-2-3-13-4-6-14(7-5-13)20(23)24-16-9-10-17-15(12-16)8-11-18(21)19(17)22/h2-3,8-14H,4-7H2,1H3/b3-2+.
What are the key properties of (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate?
(6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate has a molecular weight of 346.83 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-5-fluoronaphthalen-2-yl) 4-[(E)-prop-1-enyl]cyclohexane-1-carboxylate is sourced from PubChem (CID 139855683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).