[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate

C27H25F3O3 — CID 139856192

IUPAC[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
SMILESCCOC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C=C(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C27H25F3O3/c1-2-32-22-11-9-18(10-12-22)17-3-5-19(6-4-17)27(31)33-23-13-14-24-20(15-23)7-8-21(26(24)30)16-25(28)29/h3-8,13-16,18,22H,2,9-12H2,1H3
InChIKeyNKZMNCCGFXZTJH-UHFFFAOYSA-N
MW454.49 g/mol
LogP7.50
Rot. Bonds6

About [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate

[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate (PubChem CID 139856192) has the molecular formula C27H25F3O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate.

Molecular Properties

Compound Name[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
PubChem CID139856192
Molecular FormulaC27H25F3O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate
SMILESCCOC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C=C(F)F)ccc4c3)cc2)CC1
InChIInChI=1S/C27H25F3O3/c1-2-32-22-11-9-18(10-12-22)17-3-5-19(6-4-17)27(31)33-23-13-14-24-20(15-23)7-8-21(26(24)30)16-25(28)29/h3-8,13-16,18,22H,2,9-12H2,1H3
InChIKeyNKZMNCCGFXZTJH-UHFFFAOYSA-N
XLogP7.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 57.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
The IUPAC name of [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate (CID 139856192) is [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate.
What is the SMILES notation for [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
The canonical SMILES for [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate is CCOC1CCC(c2ccc(C(=O)Oc3ccc4c(F)c(C=C(F)F)ccc4c3)cc2)CC1.
What is the InChIKey of [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
The InChIKey is NKZMNCCGFXZTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3O3/c1-2-32-22-11-9-18(10-12-22)17-3-5-19(6-4-17)27(31)33-23-13-14-24-20(15-23)7-8-21(26(24)30)16-25(28)29/h3-8,13-16,18,22H,2,9-12H2,1H3.
What are the key properties of [6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate?
[6-(2,2-difluoroethenyl)-5-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate has a molecular weight of 454.49 g/mol, XLogP of 7.50, 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-fluoronaphthalen-2-yl] 4-(4-ethoxycyclohexyl)benzoate is sourced from PubChem (CID 139856192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).