[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate

C29H34FNO2 — CID 19858958

IUPAC[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C29H34FNO2/c1-3-5-7-8-9-11-22-12-18-26(27(30)20-22)29(32)33-25-16-14-24(15-17-25)28-19-13-23(21-31-28)10-6-4-2/h12-21H,3-11H2,1-2H3
InChIKeyXNQQZVMLCFPKBP-UHFFFAOYSA-N
MW447.59 g/mol
LogP7.96
Rot. Bonds12

About [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate

[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate (PubChem CID 19858958) has the molecular formula C29H34FNO2 and a molecular weight of 447.59 g/mol. Its IUPAC name is [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate.

Molecular Properties

Compound Name[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
PubChem CID19858958
Molecular FormulaC29H34FNO2
Molecular Weight447.59 g/mol
Exact Mass447.26
IUPAC Name[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCC)cn3)cc2)c(F)c1
InChIInChI=1S/C29H34FNO2/c1-3-5-7-8-9-11-22-12-18-26(27(30)20-22)29(32)33-25-16-14-24(15-17-25)28-19-13-23(21-31-28)10-6-4-2/h12-21H,3-11H2,1-2H3
InChIKeyXNQQZVMLCFPKBP-UHFFFAOYSA-N
XLogP7.96
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.59
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(5-octyl-2-pyridinyl)phenyl] 4-ethyl-2-fluorobenzoate
CID 19858939
[4-(5-ethyl-2-pyridinyl)phenyl] 2-fluoro-4-hexylbenzoate
CID 19858768
[4-(5-propyl-2-pyridinyl)phenyl] 2-fluoro-4-propylbenzoate
CID 19859398
[4-(5-decylpyrimidin-2-yl)phenyl] 2-fluoro-4-hexoxybenzoate
CID 19992774
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
[4-(5-heptyl-2-pyridinyl)phenyl] dodecanoate
CID 18954347
[4-(difluoromethoxy)phenyl] 2-fluoro-4-(5-pentylpyrimidin-2-yl)benzoate
CID 20708922
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123
[4-(5-pentyl-2-pyridinyl)phenyl] pentanoate
CID 70428715
[2-(4-decylphenyl)pyrimidin-5-yl] 2-fluoro-4-octoxybenzoate
CID 21246945
[2-(4-heptylphenyl)pyrimidin-5-yl] 2-fluoro-4-nonoxybenzoate
CID 21247081

Frequently Asked Questions

What is the IUPAC name of [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The IUPAC name of [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate (CID 19858958) is [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate.
What is the SMILES notation for [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The canonical SMILES for [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(-c3ccc(CCCC)cn3)cc2)c(F)c1.
What is the InChIKey of [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
The InChIKey is XNQQZVMLCFPKBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FNO2/c1-3-5-7-8-9-11-22-12-18-26(27(30)20-22)29(32)33-25-16-14-24(15-17-25)28-19-13-23(21-31-28)10-6-4-2/h12-21H,3-11H2,1-2H3.
What are the key properties of [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate?
[4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate has a molecular weight of 447.59 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-butyl-2-pyridinyl)phenyl] 2-fluoro-4-heptylbenzoate is sourced from PubChem (CID 19858958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).