[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate

C21H21F3O3 — CID 141271545

IUPAC[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
SMILESCCOc1ccc(-c2ccc(OC(=O)C3CCCCC3)c(F)c2)c(F)c1F
InChIInChI=1S/C21H21F3O3/c1-2-26-18-11-9-15(19(23)20(18)24)14-8-10-17(16(22)12-14)27-21(25)13-6-4-3-5-7-13/h8-13H,2-7H2,1H3
InChIKeyXNJZYUZBBZMHIC-UHFFFAOYSA-N
MW378.39 g/mol
LogP5.66
Rot. Bonds5

About [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate

[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate (PubChem CID 141271545) has the molecular formula C21H21F3O3 and a molecular weight of 378.39 g/mol. Its IUPAC name is [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate.

Molecular Properties

Compound Name[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
PubChem CID141271545
Molecular FormulaC21H21F3O3
Molecular Weight378.39 g/mol
Exact Mass378.14
IUPAC Name[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate
SMILESCCOc1ccc(-c2ccc(OC(=O)C3CCCCC3)c(F)c2)c(F)c1F
InChIInChI=1S/C21H21F3O3/c1-2-26-18-11-9-15(19(23)20(18)24)14-8-10-17(16(22)12-14)27-21(25)13-6-4-3-5-7-13/h8-13H,2-7H2,1H3
InChIKeyXNJZYUZBBZMHIC-UHFFFAOYSA-N
XLogP5.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.39
LogP ≤ 55.66
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 [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate?
The IUPAC name of [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate (CID 141271545) is [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate.
What is the SMILES notation for [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate?
The canonical SMILES for [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate is CCOc1ccc(-c2ccc(OC(=O)C3CCCCC3)c(F)c2)c(F)c1F.
What is the InChIKey of [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate?
The InChIKey is XNJZYUZBBZMHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3O3/c1-2-26-18-11-9-15(19(23)20(18)24)14-8-10-17(16(22)12-14)27-21(25)13-6-4-3-5-7-13/h8-13H,2-7H2,1H3.
What are the key properties of [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate?
[4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate has a molecular weight of 378.39 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxy-2,3-difluorophenyl)-2-fluorophenyl] cyclohexanecarboxylate is sourced from PubChem (CID 141271545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).