pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate

C23H29NO2 — CID 4518749

IUPACpyridin-3-yl 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3cccnc3)cc2)CC1
InChIInChI=1S/C23H29NO2/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23(25)26-22-7-5-16-24-17-22/h5,7,12-19H,2-4,6,8-11H2,1H3
InChIKeyJTVGXETYAXXJHU-UHFFFAOYSA-N
MW351.49 g/mol
LogP6.15
Rot. Bonds7

About pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate

pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate (PubChem CID 4518749) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate.

Molecular Properties

Compound Namepyridin-3-yl 4-(4-pentylcyclohexyl)benzoate
PubChem CID4518749
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Namepyridin-3-yl 4-(4-pentylcyclohexyl)benzoate
SMILESCCCCCC1CCC(c2ccc(C(=O)Oc3cccnc3)cc2)CC1
InChIInChI=1S/C23H29NO2/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23(25)26-22-7-5-16-24-17-22/h5,7,12-19H,2-4,6,8-11H2,1H3
InChIKeyJTVGXETYAXXJHU-UHFFFAOYSA-N
XLogP6.15
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.49
LogP ≤ 56.15
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-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
[4-(4-nonylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 19436249
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
[4-(methylcarbamoyl)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 67687340
(2R)-2-[4-[4-(4-heptylcyclohexyl)benzoyl]oxyphenoxy]propanoic acid
CID 70372481
[4-(4-pentylcyclohexyl)phenyl] 4-(8-propanoyloxyoctoxy)benzoate
CID 58027848
4-(4-heptylcyclohexyl)benzoic acid
CID 12700035

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate?
The IUPAC name of pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate (CID 4518749) is pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate.
What is the SMILES notation for pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate?
The canonical SMILES for pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate is CCCCCC1CCC(c2ccc(C(=O)Oc3cccnc3)cc2)CC1.
What is the InChIKey of pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate?
The InChIKey is JTVGXETYAXXJHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-2-3-4-6-18-8-10-19(11-9-18)20-12-14-21(15-13-20)23(25)26-22-7-5-16-24-17-22/h5,7,12-19H,2-4,6,8-11H2,1H3.
What are the key properties of pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate?
pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate has a molecular weight of 351.49 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-(4-pentylcyclohexyl)benzoate is sourced from PubChem (CID 4518749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).