(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate

C23H28F2O3 — CID 54186196

IUPAC(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CC)c(F)c2F)cc1
InChIInChI=1S/C23H28F2O3/c1-3-5-6-7-8-9-16-27-19-13-10-18(11-14-19)23(26)28-20-15-12-17(4-2)21(24)22(20)25/h10-15H,3-9,16H2,1-2H3
InChIKeyPFGZWEGEONRJAL-UHFFFAOYSA-N
MW390.47 g/mol
LogP6.49
Rot. Bonds11

About (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate

(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate (PubChem CID 54186196) has the molecular formula C23H28F2O3 and a molecular weight of 390.47 g/mol. Its IUPAC name is (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate.

Molecular Properties

Compound Name(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
PubChem CID54186196
Molecular FormulaC23H28F2O3
Molecular Weight390.47 g/mol
Exact Mass390.20
IUPAC Name(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(CC)c(F)c2F)cc1
InChIInChI=1S/C23H28F2O3/c1-3-5-6-7-8-9-16-27-19-13-10-18(11-14-19)23(26)28-20-15-12-17(4-2)21(24)22(20)25/h10-15H,3-9,16H2,1-2H3
InChIKeyPFGZWEGEONRJAL-UHFFFAOYSA-N
XLogP6.49
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.47
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
(2,3-difluoro-4-pentylphenyl) 4-(4-nonoxyphenyl)benzoate
CID 54355372
(2,3-difluoro-4-propylphenyl) 4-(4-undecoxyphenyl)benzoate
CID 54041390
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
(2,3-difluoro-4-pentylphenyl) 4-ethoxybenzoate
CID 14495676
(4-cyano-2,3-difluorophenyl) 4-(4-octoxyphenyl)benzoate
CID 23051967
(4-dodecoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-dodecoxybenzoate
CID 14342883
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
[4-(1-ethoxy-1-oxopropan-2-yl)oxy-2,3-difluorophenyl] 4-(4-heptoxyphenyl)benzoate
CID 14512171
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate?
The IUPAC name of (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate (CID 54186196) is (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate.
What is the SMILES notation for (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate?
The canonical SMILES for (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(CC)c(F)c2F)cc1.
What is the InChIKey of (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate?
The InChIKey is PFGZWEGEONRJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O3/c1-3-5-6-7-8-9-16-27-19-13-10-18(11-14-19)23(26)28-20-15-12-17(4-2)21(24)22(20)25/h10-15H,3-9,16H2,1-2H3.
What are the key properties of (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate?
(4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate has a molecular weight of 390.47 g/mol, XLogP of 6.49, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,3-difluorophenyl) 4-octoxybenzoate is sourced from PubChem (CID 54186196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).