(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate

C27H22F2O4 — CID 58203209

IUPAC(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
SMILESC#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C27H22F2O4/c1-3-5-6-7-18-8-10-20(11-9-18)26(30)32-22-14-15-23(25(29)17-22)27(31)33-21-13-12-19(4-2)24(28)16-21/h2,8-17H,3,5-7H2,1H3
InChIKeyQJXWKEAZRBNQJL-UHFFFAOYSA-N
MW448.47 g/mol
LogP6.12
Rot. Bonds8

About (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate

(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate (PubChem CID 58203209) has the molecular formula C27H22F2O4 and a molecular weight of 448.47 g/mol. Its IUPAC name is (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate.

Molecular Properties

Compound Name(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
PubChem CID58203209
Molecular FormulaC27H22F2O4
Molecular Weight448.47 g/mol
Exact Mass448.15
IUPAC Name(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate
SMILESC#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2F)cc1F
InChIInChI=1S/C27H22F2O4/c1-3-5-6-7-18-8-10-20(11-9-18)26(30)32-22-14-15-23(25(29)17-22)27(31)33-21-13-12-19(4-2)24(28)16-21/h2,8-17H,3,5-7H2,1H3
InChIKeyQJXWKEAZRBNQJL-UHFFFAOYSA-N
XLogP6.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.47
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-dodecoxy-2-fluorobenzoate
CID 101353951
[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
[4-[3-[4-(4-dodecylbenzoyl)oxybenzoyl]oxyphenoxy]carbonyl-3-fluorophenyl] 4-decoxy-3-fluorobenzoate
CID 101353953
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
(4-decylphenyl) 2-chloro-4-(4-heptylbenzoyl)oxybenzoate;(4-pentylphenyl) 2-chloro-4-(4-pentylbenzoyl)oxybenzoate
CID 158297461
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-pentylphenyl) 2-chloro-4-(4-propylbenzoyl)oxybenzoate
CID 13130753
[3-fluoro-4-(5-heptylpyrimidin-2-yl)phenyl] 4-octylbenzoate
CID 21246980
[3-fluoro-4-(5-nonylpyrimidin-2-yl)phenyl] 4-decylbenzoate;[3-fluoro-4-(5-octylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 158660178
[3-fluoro-4-(5-hexylpyrimidin-2-yl)phenyl] 4-decylbenzoate
CID 21246992
(5,6-difluoronaphthalen-2-yl) 4-pentylbenzoate
CID 139854304

Frequently Asked Questions

What is the IUPAC name of (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate?
The IUPAC name of (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate (CID 58203209) is (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate.
What is the SMILES notation for (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate?
The canonical SMILES for (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate is C#Cc1ccc(OC(=O)c2ccc(OC(=O)c3ccc(CCCCC)cc3)cc2F)cc1F.
What is the InChIKey of (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate?
The InChIKey is QJXWKEAZRBNQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2O4/c1-3-5-6-7-18-8-10-20(11-9-18)26(30)32-22-14-15-23(25(29)17-22)27(31)33-21-13-12-19(4-2)24(28)16-21/h2,8-17H,3,5-7H2,1H3.
What are the key properties of (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate?
(4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate has a molecular weight of 448.47 g/mol, XLogP of 6.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynyl-3-fluorophenyl) 2-fluoro-4-(4-pentylbenzoyl)oxybenzoate is sourced from PubChem (CID 58203209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).