[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate

C36H39FO2 — CID 19847071

IUPAC[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCC)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C36H39FO2/c1-3-5-7-9-11-28-12-16-29(17-13-28)30-20-23-33(24-21-30)39-36(38)32-22-25-34(35(37)26-32)31-18-14-27(15-19-31)10-8-6-4-2/h12-26H,3-11H2,1-2H3
InChIKeyBQKUIAGZECFGOC-UHFFFAOYSA-N
MW522.70 g/mol
LogP10.23
Rot. Bonds13

About [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate

[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate (PubChem CID 19847071) has the molecular formula C36H39FO2 and a molecular weight of 522.70 g/mol. Its IUPAC name is [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate.

Molecular Properties

Compound Name[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
PubChem CID19847071
Molecular FormulaC36H39FO2
Molecular Weight522.70 g/mol
Exact Mass522.29
IUPAC Name[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
SMILESCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCC)cc4)c(F)c3)cc2)cc1
InChIInChI=1S/C36H39FO2/c1-3-5-7-9-11-28-12-16-29(17-13-28)30-20-23-33(24-21-30)39-36(38)32-22-25-34(35(37)26-32)31-18-14-27(15-19-31)10-8-6-4-2/h12-26H,3-11H2,1-2H3
InChIKeyBQKUIAGZECFGOC-UHFFFAOYSA-N
XLogP10.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.70
LogP ≤ 510.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

[4-(4-octylphenyl)phenyl] 3-chloro-4-(4-pentylphenyl)benzoate
CID 19846928
ethyl 3-fluoro-4-(4-octylphenyl)benzoate
CID 25259038
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(4-heptoxyphenyl)phenyl] 3-chloro-4-(4-heptylphenyl)benzoate
CID 19847100
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
[4-[4-[3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoyl]oxyphenyl]phenyl] 3-[4-(4-hexadecylbenzoyl)oxybenzoyl]oxybenzoate
CID 102582683
[4-(2-fluoro-4-propylphenyl)phenyl] (4-pentylphenyl) carbonate
CID 70483025
1-[3-fluoro-4-[4-(4-pentylphenyl)phenyl]phenyl]-2,2-dimethylpropan-1-one
CID 142331671
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790
(4-octylphenyl) 4-(2,3-difluoro-4-octoxyphenyl)benzoate
CID 14495686
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate?
The IUPAC name of [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate (CID 19847071) is [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate.
What is the SMILES notation for [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate?
The canonical SMILES for [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate is CCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(-c4ccc(CCCCC)cc4)c(F)c3)cc2)cc1.
What is the InChIKey of [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate?
The InChIKey is BQKUIAGZECFGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FO2/c1-3-5-7-9-11-28-12-16-29(17-13-28)30-20-23-33(24-21-30)39-36(38)32-22-25-34(35(37)26-32)31-18-14-27(15-19-31)10-8-6-4-2/h12-26H,3-11H2,1-2H3.
What are the key properties of [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate?
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate has a molecular weight of 522.70 g/mol, XLogP of 10.23, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate is sourced from PubChem (CID 19847071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).