[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate

C23H14F6O3 — CID 139855848

IUPAC[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate
SMILESCC=CCOc1cc(F)c(C(=O)Oc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C23H14F6O3/c1-2-3-6-31-14-9-18(25)21(19(26)10-14)23(30)32-13-4-5-15-12(7-13)8-17(24)16(22(15)29)11-20(27)28/h2-5,7-11H,6H2,1H3
InChIKeyMRLDKSWZZGXAHH-UHFFFAOYSA-N
MW452.35 g/mol
LogP6.81
Rot. Bonds6

About [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate

[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate (PubChem CID 139855848) has the molecular formula C23H14F6O3 and a molecular weight of 452.35 g/mol. Its IUPAC name is [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate.

Molecular Properties

Compound Name[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate
PubChem CID139855848
Molecular FormulaC23H14F6O3
Molecular Weight452.35 g/mol
Exact Mass452.08
IUPAC Name[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate
SMILESCC=CCOc1cc(F)c(C(=O)Oc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1
InChIInChI=1S/C23H14F6O3/c1-2-3-6-31-14-9-18(25)21(19(26)10-14)23(30)32-13-4-5-15-12(7-13)8-17(24)16(22(15)29)11-20(27)28/h2-5,7-11H,6H2,1H3
InChIKeyMRLDKSWZZGXAHH-UHFFFAOYSA-N
XLogP6.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.35
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate?
The IUPAC name of [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate (CID 139855848) is [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate.
What is the SMILES notation for [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate?
The canonical SMILES for [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate is CC=CCOc1cc(F)c(C(=O)Oc2ccc3c(F)c(C=C(F)F)c(F)cc3c2)c(F)c1.
What is the InChIKey of [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate?
The InChIKey is MRLDKSWZZGXAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14F6O3/c1-2-3-6-31-14-9-18(25)21(19(26)10-14)23(30)32-13-4-5-15-12(7-13)8-17(24)16(22(15)29)11-20(27)28/h2-5,7-11H,6H2,1H3.
What are the key properties of [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate?
[6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate has a molecular weight of 452.35 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,2-difluoroethenyl)-5,7-difluoronaphthalen-2-yl] 4-but-2-enoxy-2,6-difluorobenzoate is sourced from PubChem (CID 139855848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).