(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate

C20H19F3O3 — CID 118320400

IUPAC(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(CCC=CCF)cc2)c(F)c1F
InChIInChI=1S/C20H19F3O3/c1-2-25-16-11-12-17(19(23)18(16)22)26-20(24)15-9-7-14(8-10-15)6-4-3-5-13-21/h3,5,7-12H,2,4,6,13H2,1H3
InChIKeyJPAVKDRHPNNCJB-UHFFFAOYSA-N
MW364.36 g/mol
LogP5.04
Rot. Bonds8

About (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate

(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate (PubChem CID 118320400) has the molecular formula C20H19F3O3 and a molecular weight of 364.36 g/mol. Its IUPAC name is (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate.

Molecular Properties

Compound Name(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate
PubChem CID118320400
Molecular FormulaC20H19F3O3
Molecular Weight364.36 g/mol
Exact Mass364.13
IUPAC Name(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate
SMILESCCOc1ccc(OC(=O)c2ccc(CCC=CCF)cc2)c(F)c1F
InChIInChI=1S/C20H19F3O3/c1-2-25-16-11-12-17(19(23)18(16)22)26-20(24)15-9-7-14(8-10-15)6-4-3-5-13-21/h3,5,7-12H,2,4,6,13H2,1H3
InChIKeyJPAVKDRHPNNCJB-UHFFFAOYSA-N
XLogP5.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.36
LogP ≤ 55.04
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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Related Compounds

(2,3-difluoro-4-propylphenyl) 4-propylbenzoate
CID 54565764
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
CID 14495676
(4-but-3-enyl-2,3-difluorophenyl) 4-(4-heptylphenyl)benzoate
CID 54280882
(4-cyano-2,3-difluorophenyl) 4-octylbenzoate
CID 23052108
(4-ethoxy-2,3-difluorophenyl) 4-[4-(5-fluorohex-4-enyl)cyclohexyl]benzoate
CID 123349918
[3-(difluoromethyl)-2-fluoro-4-methylphenyl] 4-propylbenzoate
CID 58953490
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
[4-[4-[(E)-oct-3-enyl]phenyl]phenyl] 4-[(E)-dec-5-enyl]benzoate
CID 126610227
(2,4-difluorophenyl) 4-propylbenzoate
CID 23391163
1-ethoxy-4-[4-[4-(4-ethylphenyl)but-1-enyl]cyclohexyl]-2,3-difluorobenzene
CID 77417121

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate?
The IUPAC name of (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate (CID 118320400) is (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate.
What is the SMILES notation for (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate?
The canonical SMILES for (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate is CCOc1ccc(OC(=O)c2ccc(CCC=CCF)cc2)c(F)c1F.
What is the InChIKey of (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate?
The InChIKey is JPAVKDRHPNNCJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3O3/c1-2-25-16-11-12-17(19(23)18(16)22)26-20(24)15-9-7-14(8-10-15)6-4-3-5-13-21/h3,5,7-12H,2,4,6,13H2,1H3.
What are the key properties of (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate?
(4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate has a molecular weight of 364.36 g/mol, XLogP of 5.04, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2,3-difluorophenyl) 4-(5-fluoropent-3-enyl)benzoate is sourced from PubChem (CID 118320400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).