[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate

C26H33FO5 — CID 15065662

IUPAC[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](C)CC)c(F)c2)cc1
InChIInChI=1S/C26H33FO5/c1-4-6-7-8-9-10-17-30-21-13-11-20(12-14-21)25(28)32-22-15-16-23(24(27)18-22)26(29)31-19(3)5-2/h11-16,18-19H,4-10,17H2,1-3H3/t19-/m1/s1
InChIKeyVKXKSMHFCBOLIO-LJQANCHMSA-N
MW444.54 g/mol
LogP6.74
Rot. Bonds13

About [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate

[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate (PubChem CID 15065662) has the molecular formula C26H33FO5 and a molecular weight of 444.54 g/mol. Its IUPAC name is [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate.

Molecular Properties

Compound Name[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
PubChem CID15065662
Molecular FormulaC26H33FO5
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
SMILESCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](C)CC)c(F)c2)cc1
InChIInChI=1S/C26H33FO5/c1-4-6-7-8-9-10-17-30-21-13-11-20(12-14-21)25(28)32-22-15-16-23(24(27)18-22)26(29)31-19(3)5-2/h11-16,18-19H,4-10,17H2,1-3H3/t19-/m1/s1
InChIKeyVKXKSMHFCBOLIO-LJQANCHMSA-N
XLogP6.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate 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

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
[(2R)-5-methylhexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 54456207
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
butan-2-yl 4-hexoxybenzoate
CID 82186259
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 2-fluoro-4-[4-(4-undecoxyphenyl)benzoyl]oxybenzoate
CID 101460929
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
[(2S)-1-(2-methoxyethoxy)-1-oxopropan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460928
butan-2-yl 4-pentoxybenzoate
CID 82186273
[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460937
[(2S)-1-oxo-1-(2-propoxyethoxy)propan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101460934
[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

Frequently Asked Questions

What is the IUPAC name of [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate?
The IUPAC name of [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate (CID 15065662) is [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate.
What is the SMILES notation for [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate?
The canonical SMILES for [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate is CCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)O[C@H](C)CC)c(F)c2)cc1.
What is the InChIKey of [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate?
The InChIKey is VKXKSMHFCBOLIO-LJQANCHMSA-N. The full InChI is InChI=1S/C26H33FO5/c1-4-6-7-8-9-10-17-30-21-13-11-20(12-14-21)25(28)32-22-15-16-23(24(27)18-22)26(29)31-19(3)5-2/h11-16,18-19H,4-10,17H2,1-3H3/t19-/m1/s1.
What are the key properties of [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate?
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate has a molecular weight of 444.54 g/mol, XLogP of 6.74, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate is sourced from PubChem (CID 15065662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).