(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate

C23H29FO4 — CID 54114159

IUPAC(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OCC)cc2)cc1F
InChIInChI=1S/C23H29FO4/c1-3-5-6-7-8-9-16-27-22-15-14-20(17-21(22)24)28-23(25)18-10-12-19(13-11-18)26-4-2/h10-15,17H,3-9,16H2,1-2H3
InChIKeyNJECULLWSHLEFI-UHFFFAOYSA-N
MW388.48 g/mol
LogP6.18
Rot. Bonds12

About (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate

(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate (PubChem CID 54114159) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate.

Molecular Properties

Compound Name(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
PubChem CID54114159
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate
SMILESCCCCCCCCOc1ccc(OC(=O)c2ccc(OCC)cc2)cc1F
InChIInChI=1S/C23H29FO4/c1-3-5-6-7-8-9-16-27-22-15-14-20(17-21(22)24)28-23(25)18-10-12-19(13-11-18)26-4-2/h10-15,17H,3-9,16H2,1-2H3
InChIKeyNJECULLWSHLEFI-UHFFFAOYSA-N
XLogP6.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate 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

(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
[4-[4-[2-fluoro-4-[4-[9-[4-[3-fluoro-4-[4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenoxy]carbonylphenoxy]nonoxy]benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102090337
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
(4-dodecyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 67897585
(4-butyl-3-fluorophenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57229825
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate?
The IUPAC name of (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate (CID 54114159) is (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate.
What is the SMILES notation for (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate?
The canonical SMILES for (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate is CCCCCCCCOc1ccc(OC(=O)c2ccc(OCC)cc2)cc1F.
What is the InChIKey of (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate?
The InChIKey is NJECULLWSHLEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4/c1-3-5-6-7-8-9-16-27-22-15-14-20(17-21(22)24)28-23(25)18-10-12-19(13-11-18)26-4-2/h10-15,17H,3-9,16H2,1-2H3.
What are the key properties of (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate?
(3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate has a molecular weight of 388.48 g/mol, XLogP of 6.18, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-octoxyphenyl) 4-ethoxybenzoate is sourced from PubChem (CID 54114159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).