heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate

C31H41FO6 — CID 54106283

IUPACheptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C31H41FO6/c1-3-5-7-9-10-11-13-15-29(33)37-25-18-16-24(17-19-25)30(34)38-26-20-21-27(28(32)23-26)31(35)36-22-14-12-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3
InChIKeyNDZFGXXHECTNAA-UHFFFAOYSA-N
MW528.66 g/mol
LogP8.22
Rot. Bonds18

About heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate

heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate (PubChem CID 54106283) has the molecular formula C31H41FO6 and a molecular weight of 528.66 g/mol. Its IUPAC name is heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate.

Molecular Properties

Compound Nameheptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
PubChem CID54106283
Molecular FormulaC31H41FO6
Molecular Weight528.66 g/mol
Exact Mass528.29
IUPAC Nameheptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OCCCCCCC)c(F)c2)cc1
InChIInChI=1S/C31H41FO6/c1-3-5-7-9-10-11-13-15-29(33)37-25-18-16-24(17-19-25)30(34)38-26-20-21-27(28(32)23-26)31(35)36-22-14-12-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3
InChIKeyNDZFGXXHECTNAA-UHFFFAOYSA-N
XLogP8.22
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686505
1,1,1-trifluorodecan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 139686504
[(2R)-1,1,1-trifluorohexan-2-yl] 2-fluoro-4-[4-(4-undecanoyloxyphenyl)benzoyl]oxybenzoate
CID 172750253
[11-oxo-11-(2,3,4,5,6-pentafluorophenoxy)undecyl] 2,5-bis[(4-decoxybenzoyl)oxy]benzoate
CID 101166363
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
[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
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
[(2R)-butan-2-yl] 2-fluoro-4-(4-octoxybenzoyl)oxybenzoate
CID 15065662
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
icosyl 2,4-difluorobenzoate
CID 91723271

Frequently Asked Questions

What is the IUPAC name of heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The IUPAC name of heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate (CID 54106283) is heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate.
What is the SMILES notation for heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The canonical SMILES for heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate is CCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OCCCCCCC)c(F)c2)cc1.
What is the InChIKey of heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The InChIKey is NDZFGXXHECTNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FO6/c1-3-5-7-9-10-11-13-15-29(33)37-25-18-16-24(17-19-25)30(34)38-26-20-21-27(28(32)23-26)31(35)36-22-14-12-8-6-4-2/h16-21,23H,3-15,22H2,1-2H3.
What are the key properties of heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate has a molecular weight of 528.66 g/mol, XLogP of 8.22, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate is sourced from PubChem (CID 54106283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).