(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate

C21H15F3O2 — CID 139853907

IUPAC(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate
SMILESC=CCCc1cc(F)c(C(=O)Oc2ccc3c(F)cccc3c2)c(F)c1
InChIInChI=1S/C21H15F3O2/c1-2-3-5-13-10-18(23)20(19(24)11-13)21(25)26-15-8-9-16-14(12-15)6-4-7-17(16)22/h2,4,6-12H,1,3,5H2
InChIKeyREEUXOQSDGSOTM-UHFFFAOYSA-N
MW356.34 g/mol
LogP5.59
Rot. Bonds5

About (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate

(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate (PubChem CID 139853907) has the molecular formula C21H15F3O2 and a molecular weight of 356.34 g/mol. Its IUPAC name is (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate.

Molecular Properties

Compound Name(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate
PubChem CID139853907
Molecular FormulaC21H15F3O2
Molecular Weight356.34 g/mol
Exact Mass356.10
IUPAC Name(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate
SMILESC=CCCc1cc(F)c(C(=O)Oc2ccc3c(F)cccc3c2)c(F)c1
InChIInChI=1S/C21H15F3O2/c1-2-3-5-13-10-18(23)20(19(24)11-13)21(25)26-15-8-9-16-14(12-15)6-4-7-17(16)22/h2,4,6-12H,1,3,5H2
InChIKeyREEUXOQSDGSOTM-UHFFFAOYSA-N
XLogP5.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.34
LogP ≤ 55.59
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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Frequently Asked Questions

What is the IUPAC name of (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate?
The IUPAC name of (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate (CID 139853907) is (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate.
What is the SMILES notation for (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate?
The canonical SMILES for (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate is C=CCCc1cc(F)c(C(=O)Oc2ccc3c(F)cccc3c2)c(F)c1.
What is the InChIKey of (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate?
The InChIKey is REEUXOQSDGSOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3O2/c1-2-3-5-13-10-18(23)20(19(24)11-13)21(25)26-15-8-9-16-14(12-15)6-4-7-17(16)22/h2,4,6-12H,1,3,5H2.
What are the key properties of (5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate?
(5-fluoronaphthalen-2-yl) 4-but-3-enyl-2,6-difluorobenzoate has a molecular weight of 356.34 g/mol, XLogP of 5.59, 5 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-but-3-enyl-2,6-difluorobenzoate is sourced from PubChem (CID 139853907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).