(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate

C26H29NO2 — CID 3941516

IUPAC(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CC)cn3)cc2)cc1
InChIInChI=1S/C26H29NO2/c1-3-5-6-7-8-21-9-16-24(17-10-21)29-26(28)23-14-12-22(13-15-23)25-18-11-20(4-2)19-27-25/h9-19H,3-8H2,1-2H3
InChIKeyAYERZVRGYCUUGZ-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.65
Rot. Bonds9

About (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate

(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate (PubChem CID 3941516) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
PubChem CID3941516
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
SMILESCCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CC)cn3)cc2)cc1
InChIInChI=1S/C26H29NO2/c1-3-5-6-7-8-21-9-16-24(17-10-21)29-26(28)23-14-12-22(13-15-23)25-18-11-20(4-2)19-27-25/h9-19H,3-8H2,1-2H3
InChIKeyAYERZVRGYCUUGZ-UHFFFAOYSA-N
XLogP6.65
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.65
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-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[4-[5-(hexoxymethyl)-2-pyridinyl]phenyl] 4-octylbenzoate
CID 139624183
[4-[5-(octoxymethyl)-2-pyridinyl]phenyl] 4-nonylbenzoate
CID 139624062
[4-[5-(ethoxymethyl)-2-pyridinyl]phenyl] 4-pentylbenzoate
CID 139624226
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[4-[5-(decoxymethyl)-2-pyridinyl]phenyl] 4-butylbenzoate
CID 139624205
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157
[4-(5-tetradecylpyrazin-2-yl)phenyl] 4-pentylbenzoate
CID 139631207

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate?
The IUPAC name of (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate (CID 3941516) is (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate.
What is the SMILES notation for (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate?
The canonical SMILES for (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate is CCCCCCc1ccc(OC(=O)c2ccc(-c3ccc(CC)cn3)cc2)cc1.
What is the InChIKey of (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate?
The InChIKey is AYERZVRGYCUUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-3-5-6-7-8-21-9-16-24(17-10-21)29-26(28)23-14-12-22(13-15-23)25-18-11-20(4-2)19-27-25/h9-19H,3-8H2,1-2H3.
What are the key properties of (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate?
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate has a molecular weight of 387.52 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate is sourced from PubChem (CID 3941516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).