[6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate

C25H26FNO2 — CID 70504693

IUPAC[6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C(C)c3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C25H26FNO2/c1-3-4-5-6-19-7-9-21(10-8-19)25(28)29-23-15-16-24(27-17-23)18(2)20-11-13-22(26)14-12-20/h7-18H,3-6H2,1-2H3
InChIKeyMQOFTVRKESPVQW-UHFFFAOYSA-N
MW391.49 g/mol
LogP6.32
Rot. Bonds8

About [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate

[6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate (PubChem CID 70504693) has the molecular formula C25H26FNO2 and a molecular weight of 391.49 g/mol. Its IUPAC name is [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate.

Molecular Properties

Compound Name[6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate
PubChem CID70504693
Molecular FormulaC25H26FNO2
Molecular Weight391.49 g/mol
Exact Mass391.19
IUPAC Name[6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate
SMILESCCCCCc1ccc(C(=O)Oc2ccc(C(C)c3ccc(F)cc3)nc2)cc1
InChIInChI=1S/C25H26FNO2/c1-3-4-5-6-19-7-9-21(10-8-19)25(28)29-23-15-16-24(27-17-23)18(2)20-11-13-22(26)14-12-20/h7-18H,3-6H2,1-2H3
InChIKeyMQOFTVRKESPVQW-UHFFFAOYSA-N
XLogP6.32
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
2-[1-(4-methoxyphenyl)ethyl]-5-pentylpyridine
CID 19858872
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
(4-pentylphenyl) 4-octan-2-ylbenzoate
CID 158623539
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516
2-[1-(4-heptoxyphenyl)ethyl]-5-octylpyridine
CID 19859021
[2-(4-nonylphenyl)pyrimidin-5-yl] 4-nonylbenzoate
CID 54124153
2-[1-(4-ethoxyphenyl)ethyl]-5-hexylpyridine
CID 19858713
2-[1-(4-heptoxyphenyl)ethyl]-5-heptylpyridine
CID 19858643
2-[1-(4-octoxyphenyl)ethyl]-5-pentylpyridine
CID 19859018
[6-(4-butoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624232

Frequently Asked Questions

What is the IUPAC name of [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate?
The IUPAC name of [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate (CID 70504693) is [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate.
What is the SMILES notation for [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate?
The canonical SMILES for [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate is CCCCCc1ccc(C(=O)Oc2ccc(C(C)c3ccc(F)cc3)nc2)cc1.
What is the InChIKey of [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate?
The InChIKey is MQOFTVRKESPVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FNO2/c1-3-4-5-6-19-7-9-21(10-8-19)25(28)29-23-15-16-24(27-17-23)18(2)20-11-13-22(26)14-12-20/h7-18H,3-6H2,1-2H3.
What are the key properties of [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate?
[6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate has a molecular weight of 391.49 g/mol, XLogP of 6.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[1-(4-fluorophenyl)ethyl]-3-pyridinyl] 4-pentylbenzoate is sourced from PubChem (CID 70504693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).