heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

C35H43FO5 — CID 101068146

IUPACheptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC)CCC)cc3F)cc2)cc1
InChIInChI=1S/C35H43FO5/c1-4-7-8-9-10-11-24-39-30-21-18-27(19-22-30)26-14-16-28(17-15-26)34(37)41-33-23-20-29(25-32(33)36)35(38)40-31(12-5-2)13-6-3/h14-23,25,31H,4-13,24H2,1-3H3
InChIKeyZROYJYNSLWPJCK-UHFFFAOYSA-N
MW562.72 g/mol
LogP9.58
Rot. Bonds17

About heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate

heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (PubChem CID 101068146) has the molecular formula C35H43FO5 and a molecular weight of 562.72 g/mol. Its IUPAC name is heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.

Molecular Properties

Compound Nameheptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
PubChem CID101068146
Molecular FormulaC35H43FO5
Molecular Weight562.72 g/mol
Exact Mass562.31
IUPAC Nameheptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
SMILESCCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC)CCC)cc3F)cc2)cc1
InChIInChI=1S/C35H43FO5/c1-4-7-8-9-10-11-24-39-30-21-18-27(19-22-30)26-14-16-28(17-15-26)34(37)41-33-23-20-29(25-32(33)36)35(38)40-31(12-5-2)13-6-3/h14-23,25,31H,4-13,24H2,1-3H3
InChIKeyZROYJYNSLWPJCK-UHFFFAOYSA-N
XLogP9.58
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.72
LogP ≤ 59.58
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'}

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Related Compounds

nonan-5-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 101068147
[4-(4-octoxyphenyl)phenyl] 3-fluoro-4-pentoxybenzoate
CID 19846982
1-(2,2,3,3,3-pentafluoropropoxy)propan-2-yl 4-[4-(4-dodecoxyphenyl)benzoyl]oxy-3-fluorobenzoate
CID 101412109
[4-(4-dodecoxyphenyl)phenyl] 3-fluoro-4-octan-2-yloxybenzoate
CID 14401098
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-tetradecoxybenzoate
CID 101087996
[2-fluoro-4-[4-[(2R)-octan-2-yl]oxycarbonylphenoxy]carbonylphenyl] 3-fluoro-4-undecoxybenzoate
CID 101087991
(4-heptoxyphenyl) 3-fluoro-4-octoxybenzoate
CID 23220712
(3-fluoro-4-octoxyphenyl) 4-(3-fluoro-4-octoxyphenyl)benzoate
CID 57211549
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-hexoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601703
[(2S)-1,1,1-trifluorodecan-2-yl] 3-methyl-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate
CID 139601704
[4-(1,1,1-trifluorodecan-2-yloxycarbonyl)phenyl] 4-(4-decoxy-3-fluorophenyl)benzoate
CID 14794295
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(4-decoxyphenyl)benzoyl]oxy-3-methylbenzoate
CID 139601710

Frequently Asked Questions

What is the IUPAC name of heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The IUPAC name of heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate (CID 101068146) is heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate.
What is the SMILES notation for heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The canonical SMILES for heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is CCCCCCCCOc1ccc(-c2ccc(C(=O)Oc3ccc(C(=O)OC(CCC)CCC)cc3F)cc2)cc1.
What is the InChIKey of heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
The InChIKey is ZROYJYNSLWPJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43FO5/c1-4-7-8-9-10-11-24-39-30-21-18-27(19-22-30)26-14-16-28(17-15-26)34(37)41-33-23-20-29(25-32(33)36)35(38)40-31(12-5-2)13-6-3/h14-23,25,31H,4-13,24H2,1-3H3.
What are the key properties of heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate?
heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate has a molecular weight of 562.72 g/mol, XLogP of 9.58, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-4-yl 3-fluoro-4-[4-(4-octoxyphenyl)benzoyl]oxybenzoate is sourced from PubChem (CID 101068146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).