(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate

C19H18F2O2 — CID 139854332

IUPAC(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate
SMILESC=CC1CCC(OC(=O)c2ccc3cc(F)c(F)cc3c2)CC1
InChIInChI=1S/C19H18F2O2/c1-2-12-3-7-16(8-4-12)23-19(22)14-6-5-13-10-17(20)18(21)11-15(13)9-14/h2,5-6,9-12,16H,1,3-4,7-8H2
InChIKeyZYZAZEZKRYMZSU-UHFFFAOYSA-N
MW316.35 g/mol
LogP5.02
Rot. Bonds3

About (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate

(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate (PubChem CID 139854332) has the molecular formula C19H18F2O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate.

Molecular Properties

Compound Name(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate
PubChem CID139854332
Molecular FormulaC19H18F2O2
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate
SMILESC=CC1CCC(OC(=O)c2ccc3cc(F)c(F)cc3c2)CC1
InChIInChI=1S/C19H18F2O2/c1-2-12-3-7-16(8-4-12)23-19(22)14-6-5-13-10-17(20)18(21)11-15(13)9-14/h2,5-6,9-12,16H,1,3-4,7-8H2
InChIKeyZYZAZEZKRYMZSU-UHFFFAOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.35
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate?
The IUPAC name of (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate (CID 139854332) is (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate.
What is the SMILES notation for (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate?
The canonical SMILES for (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate is C=CC1CCC(OC(=O)c2ccc3cc(F)c(F)cc3c2)CC1.
What is the InChIKey of (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate?
The InChIKey is ZYZAZEZKRYMZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2O2/c1-2-12-3-7-16(8-4-12)23-19(22)14-6-5-13-10-17(20)18(21)11-15(13)9-14/h2,5-6,9-12,16H,1,3-4,7-8H2.
What are the key properties of (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate?
(4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate has a molecular weight of 316.35 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethenylcyclohexyl) 6,7-difluoronaphthalene-2-carboxylate is sourced from PubChem (CID 139854332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).