(4-butylphenyl) 3-fluoro-4-pentoxybenzoate

C22H27FO3 — CID 71386435

IUPAC(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1F
InChIInChI=1S/C22H27FO3/c1-3-5-7-15-25-21-14-11-18(16-20(21)23)22(24)26-19-12-9-17(10-13-19)8-6-4-2/h9-14,16H,3-8,15H2,1-2H3
InChIKeyPUYPIRLVNKFOEK-UHFFFAOYSA-N
MW358.45 g/mol
LogP5.96
Rot. Bonds10

About (4-butylphenyl) 3-fluoro-4-pentoxybenzoate

(4-butylphenyl) 3-fluoro-4-pentoxybenzoate (PubChem CID 71386435) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is (4-butylphenyl) 3-fluoro-4-pentoxybenzoate.

Molecular Properties

Compound Name(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
PubChem CID71386435
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Name(4-butylphenyl) 3-fluoro-4-pentoxybenzoate
SMILESCCCCCOc1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1F
InChIInChI=1S/C22H27FO3/c1-3-5-7-15-25-21-14-11-18(16-20(21)23)22(24)26-19-12-9-17(10-13-19)8-6-4-2/h9-14,16H,3-8,15H2,1-2H3
InChIKeyPUYPIRLVNKFOEK-UHFFFAOYSA-N
XLogP5.96
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.96
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-butylphenyl) 3-fluoro-4-pentoxybenzoate 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

(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(4-methylphenyl) 3-fluoro-4-pentoxybenzoate
CID 71386436
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
[4-(2-cyclohexylethyl)phenyl] 3-fluoro-4-undecoxybenzoate
CID 173349952
[4-[7-[4-(3-fluoro-4-tetradecoxybenzoyl)oxybenzoyl]oxynaphthalen-2-yl]oxycarbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 102216477
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-octoxybenzoate
CID 21247180
[4-(5-propylpyrimidin-2-yl)phenyl] 3-fluoro-4-nonoxybenzoate
CID 21247031
(3-fluoro-4-octoxyphenyl) 4-decoxybenzoate;(3-fluoro-4-octoxyphenyl) 4-undecoxybenzoate
CID 88595179
(3-fluoro-4-hexoxyphenyl) 4-hexoxybenzoate
CID 54470472
[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
[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 (4-butylphenyl) 3-fluoro-4-pentoxybenzoate?
The IUPAC name of (4-butylphenyl) 3-fluoro-4-pentoxybenzoate (CID 71386435) is (4-butylphenyl) 3-fluoro-4-pentoxybenzoate.
What is the SMILES notation for (4-butylphenyl) 3-fluoro-4-pentoxybenzoate?
The canonical SMILES for (4-butylphenyl) 3-fluoro-4-pentoxybenzoate is CCCCCOc1ccc(C(=O)Oc2ccc(CCCC)cc2)cc1F.
What is the InChIKey of (4-butylphenyl) 3-fluoro-4-pentoxybenzoate?
The InChIKey is PUYPIRLVNKFOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO3/c1-3-5-7-15-25-21-14-11-18(16-20(21)23)22(24)26-19-12-9-17(10-13-19)8-6-4-2/h9-14,16H,3-8,15H2,1-2H3.
What are the key properties of (4-butylphenyl) 3-fluoro-4-pentoxybenzoate?
(4-butylphenyl) 3-fluoro-4-pentoxybenzoate has a molecular weight of 358.45 g/mol, XLogP of 5.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butylphenyl) 3-fluoro-4-pentoxybenzoate is sourced from PubChem (CID 71386435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).