octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate

C40H51FO7 — CID 101348960

IUPACoctan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C40H51FO7/c1-4-6-8-10-11-12-13-14-16-28-45-33-22-18-31(19-23-33)38(42)47-34-24-20-32(21-25-34)39(43)48-35-26-27-36(37(41)29-35)40(44)46-30(3)17-15-9-7-5-2/h18-27,29-30H,4-17,28H2,1-3H3
InChIKeyCGJBFZBJFSHNEO-UHFFFAOYSA-N
MW662.84 g/mol
LogP10.69
Rot. Bonds22

About octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate

octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate (PubChem CID 101348960) has the molecular formula C40H51FO7 and a molecular weight of 662.84 g/mol. Its IUPAC name is octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate.

Molecular Properties

Compound Nameoctan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
PubChem CID101348960
Molecular FormulaC40H51FO7
Molecular Weight662.84 g/mol
Exact Mass662.36
IUPAC Nameoctan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
SMILESCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)c(F)c3)cc2)cc1
InChIInChI=1S/C40H51FO7/c1-4-6-8-10-11-12-13-14-16-28-45-33-22-18-31(19-23-33)38(42)47-34-24-20-32(21-25-34)39(43)48-35-26-27-36(37(41)29-35)40(44)46-30(3)17-15-9-7-5-2/h18-27,29-30H,4-17,28H2,1-3H3
InChIKeyCGJBFZBJFSHNEO-UHFFFAOYSA-N
XLogP10.69
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.84
LogP ≤ 510.69
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 octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]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

[(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
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-undecoxybenzoate
CID 100920136
[4-(4-octan-2-yloxycarbonylphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 100920133
hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686505
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
[(2S)-octan-2-yl] 2-fluoro-4-[(E)-3-(4-nonoxyphenyl)prop-2-enoyl]oxybenzoate
CID 101206821

Frequently Asked Questions

What is the IUPAC name of octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate?
The IUPAC name of octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate (CID 101348960) is octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate.
What is the SMILES notation for octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate?
The canonical SMILES for octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate is CCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(C(=O)OC(C)CCCCCC)c(F)c3)cc2)cc1.
What is the InChIKey of octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate?
The InChIKey is CGJBFZBJFSHNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H51FO7/c1-4-6-8-10-11-12-13-14-16-28-45-33-22-18-31(19-23-33)38(42)47-34-24-20-32(21-25-34)39(43)48-35-26-27-36(37(41)29-35)40(44)46-30(3)17-15-9-7-5-2/h18-27,29-30H,4-17,28H2,1-3H3.
What are the key properties of octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate?
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate has a molecular weight of 662.84 g/mol, XLogP of 10.69, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate is sourced from PubChem (CID 101348960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).