[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate

C38H46F2O7 — CID 14204860

IUPAC[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H46F2O7/c1-4-6-7-8-9-10-11-12-13-14-23-44-29-17-15-28(16-18-29)36(41)46-30-20-22-33(35(40)24-30)38(43)47-31-19-21-32(34(39)25-31)37(42)45-26-27(3)5-2/h15-22,24-25,27H,4-14,23,26H2,1-3H3
InChIKeyQRDVLLXZNLXFBT-UHFFFAOYSA-N
MW652.78 g/mol
LogP9.91
Rot. Bonds20

About [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate

[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate (PubChem CID 14204860) has the molecular formula C38H46F2O7 and a molecular weight of 652.78 g/mol. Its IUPAC name is [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate.

Molecular Properties

Compound Name[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
PubChem CID14204860
Molecular FormulaC38H46F2O7
Molecular Weight652.78 g/mol
Exact Mass652.32
IUPAC Name[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)c(F)c3)c(F)c2)cc1
InChIInChI=1S/C38H46F2O7/c1-4-6-7-8-9-10-11-12-13-14-23-44-29-17-15-28(16-18-29)36(41)46-30-20-22-33(35(40)24-30)38(43)47-31-19-21-32(34(39)25-31)37(42)45-26-27(3)5-2/h15-22,24-25,27H,4-14,23,26H2,1-3H3
InChIKeyQRDVLLXZNLXFBT-UHFFFAOYSA-N
XLogP9.91
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.78
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate 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-methylbutyl 2-chloro-4-(4-octadecoxybenzoyl)oxybenzoate
CID 14533565
2-methylbutyl 2-chloro-4-(4-hexadecoxybenzoyl)oxybenzoate
CID 14533563
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[(2S)-2-methylbutyl] 2-fluoro-4-[4-(4-octan-2-yloxyphenyl)benzoyl]oxybenzoate
CID 139686909
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
[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
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
CID 102342065

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate?
The IUPAC name of [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate (CID 14204860) is [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate.
What is the SMILES notation for [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate?
The canonical SMILES for [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OCC(C)CC)c(F)c3)c(F)c2)cc1.
What is the InChIKey of [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate?
The InChIKey is QRDVLLXZNLXFBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46F2O7/c1-4-6-7-8-9-10-11-12-13-14-23-44-29-17-15-28(16-18-29)36(41)46-30-20-22-33(35(40)24-30)38(43)47-31-19-21-32(34(39)25-31)37(42)45-26-27(3)5-2/h15-22,24-25,27H,4-14,23,26H2,1-3H3.
What are the key properties of [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate?
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate has a molecular weight of 652.78 g/mol, XLogP of 9.91, 20 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate is sourced from PubChem (CID 14204860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).