heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate

C43H57FO7 — CID 18757474

IUPACheptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate
SMILESCCCC(CCC)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCOCC4COC4C)cc3)cc2)cc1F
InChIInChI=1S/C43H57FO7/c1-4-15-38(16-5-2)50-43(46)40-26-25-39(29-41(40)44)51-42(45)35-19-17-33(18-20-35)34-21-23-37(24-22-34)48-28-14-12-10-8-6-7-9-11-13-27-47-30-36-31-49-32(36)3/h17-26,29,32,36,38H,4-16,27-28,30-31H2,1-3H3
InChIKeyJUEPUSPGVZIIQG-UHFFFAOYSA-N
MW704.92 g/mol
LogP10.78
Rot. Bonds24

About heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate

heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate (PubChem CID 18757474) has the molecular formula C43H57FO7 and a molecular weight of 704.92 g/mol. Its IUPAC name is heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate.

Molecular Properties

Compound Nameheptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate
PubChem CID18757474
Molecular FormulaC43H57FO7
Molecular Weight704.92 g/mol
Exact Mass704.41
IUPAC Nameheptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate
SMILESCCCC(CCC)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCOCC4COC4C)cc3)cc2)cc1F
InChIInChI=1S/C43H57FO7/c1-4-15-38(16-5-2)50-43(46)40-26-25-39(29-41(40)44)51-42(45)35-19-17-33(18-20-35)34-21-23-37(24-22-34)48-28-14-12-10-8-6-7-9-11-13-27-47-30-36-31-49-32(36)3/h17-26,29,32,36,38H,4-16,27-28,30-31H2,1-3H3
InChIKeyJUEPUSPGVZIIQG-UHFFFAOYSA-N
XLogP10.78
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds24
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 510.78
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 heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate with MolForge

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Related Compounds

[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
(7-ethoxy-1,1,1-trifluoroheptan-2-yl) 2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 18690708
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70181196
(5-ethoxy-1,1,1-trifluoropentan-2-yl) 4-[4-(4-decoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 70182723
[(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
[(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
(1,1,1-trifluoro-5-methylhexan-2-yl) 2-fluoro-4-[4-(4-nonoxyphenyl)benzoyl]oxybenzoate
CID 19598543
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[4-[(2S)-1,1,1-trifluorooctan-2-yl]oxycarbonylphenyl] 4-[4-[11-[(3-methyloxetan-2-yl)methoxy]undecoxy]phenyl]benzoate
CID 54107346
1,1,1-trifluorooctan-2-yl 4-(4-dec-9-enoxybenzoyl)oxy-2-fluorobenzoate
CID 19792974

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate?
The IUPAC name of heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate (CID 18757474) is heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate.
What is the SMILES notation for heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate?
The canonical SMILES for heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate is CCCC(CCC)OC(=O)c1ccc(OC(=O)c2ccc(-c3ccc(OCCCCCCCCCCCOCC4COC4C)cc3)cc2)cc1F.
What is the InChIKey of heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate?
The InChIKey is JUEPUSPGVZIIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H57FO7/c1-4-15-38(16-5-2)50-43(46)40-26-25-39(29-41(40)44)51-42(45)35-19-17-33(18-20-35)34-21-23-37(24-22-34)48-28-14-12-10-8-6-7-9-11-13-27-47-30-36-31-49-32(36)3/h17-26,29,32,36,38H,4-16,27-28,30-31H2,1-3H3.
What are the key properties of heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate?
heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate has a molecular weight of 704.92 g/mol, XLogP of 10.78, 24 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 2-fluoro-4-[4-[4-[11-[(2-methyloxetan-3-yl)methoxy]undecoxy]phenyl]benzoyl]oxybenzoate is sourced from PubChem (CID 18757474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).