hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate

C30H39FO6 — CID 139686505

IUPAChexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCC)c(F)c2)cc1
InChIInChI=1S/C30H39FO6/c1-4-6-8-9-10-11-12-14-28(32)36-24-17-15-23(16-18-24)29(33)37-25-19-20-26(27(31)21-25)30(34)35-22(3)13-7-5-2/h15-22H,4-14H2,1-3H3
InChIKeyQIXXDXPUWZXIJU-UHFFFAOYSA-N
MW514.63 g/mol
LogP7.83
Rot. Bonds16

About hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate

hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate (PubChem CID 139686505) has the molecular formula C30H39FO6 and a molecular weight of 514.63 g/mol. Its IUPAC name is hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate.

Molecular Properties

Compound Namehexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
PubChem CID139686505
Molecular FormulaC30H39FO6
Molecular Weight514.63 g/mol
Exact Mass514.27
IUPAC Namehexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
SMILESCCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCC)c(F)c2)cc1
InChIInChI=1S/C30H39FO6/c1-4-6-8-9-10-11-12-14-28(32)36-24-17-15-23(16-18-24)29(33)37-25-19-20-26(27(31)21-25)30(34)35-22(3)13-7-5-2/h15-22H,4-14H2,1-3H3
InChIKeyQIXXDXPUWZXIJU-UHFFFAOYSA-N
XLogP7.83
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.63
LogP ≤ 57.83
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

octan-2-yl 2-fluoro-4-[4-(4-undecoxybenzoyl)oxybenzoyl]oxybenzoate
CID 101348960
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
bis[4-[4-(4-decan-2-yloxycarbonylphenyl)phenoxy]carbonylphenyl] dodecanedioate
CID 139709844
[(2R)-octan-2-yl] 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-2-fluorobenzoate
CID 100918551
heptyl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate
CID 54106283
octan-2-yl 4-(4-decanoyloxyphenyl)benzoate
CID 54556233
octan-2-yl 4-(4-undecanoyloxyphenyl)benzoate
CID 54277193
octan-2-yl 4-(4-octanoyloxyphenyl)benzoate
CID 54442503
[(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
bis[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenyl] pentanedioate
CID 101349877

Frequently Asked Questions

What is the IUPAC name of hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The IUPAC name of hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate (CID 139686505) is hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate.
What is the SMILES notation for hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The canonical SMILES for hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate is CCCCCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)OC(C)CCCC)c(F)c2)cc1.
What is the InChIKey of hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
The InChIKey is QIXXDXPUWZXIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FO6/c1-4-6-8-9-10-11-12-14-28(32)36-24-17-15-23(16-18-24)29(33)37-25-19-20-26(27(31)21-25)30(34)35-22(3)13-7-5-2/h15-22H,4-14H2,1-3H3.
What are the key properties of hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate?
hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate has a molecular weight of 514.63 g/mol, XLogP of 7.83, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-yl 4-(4-decanoyloxybenzoyl)oxy-2-fluorobenzoate is sourced from PubChem (CID 139686505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).