hexyl 4-pyridin-2-ylbenzoate

C18H21NO2 — CID 132598707

IUPAChexyl 4-pyridin-2-ylbenzoate
SMILESCCCCCCOC(=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-4-7-14-21-18(20)16-11-9-15(10-12-16)17-8-5-6-13-19-17/h5-6,8-13H,2-4,7,14H2,1H3
InChIKeyORXNTVPVAGOPCH-UHFFFAOYSA-N
MW283.37 g/mol
LogP4.49
Rot. Bonds7

About hexyl 4-pyridin-2-ylbenzoate

hexyl 4-pyridin-2-ylbenzoate (PubChem CID 132598707) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is hexyl 4-pyridin-2-ylbenzoate.

Molecular Properties

Compound Namehexyl 4-pyridin-2-ylbenzoate
PubChem CID132598707
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Namehexyl 4-pyridin-2-ylbenzoate
SMILESCCCCCCOC(=O)c1ccc(-c2ccccn2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-4-7-14-21-18(20)16-11-9-15(10-12-16)17-8-5-6-13-19-17/h5-6,8-13H,2-4,7,14H2,1H3
InChIKeyORXNTVPVAGOPCH-UHFFFAOYSA-N
XLogP4.49
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 54.49
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

hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
hexyl benzoate
CID 23235
methanol;pentyl benzoate
CID 175222419
butyl benzoate;hexyl benzoate
CID 22163024
CID 172820816
CID 172820816
CID 162308343
CID 162308343
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
potassium;hexadecyl benzoate;hydride
CID 174392583
dodecyl 4-(4-iodophenyl)benzoate
CID 121325045
decyl 4-(4-benzoyloxyphenyl)benzoate
CID 102207289
4-[hexadecoxy(hydroxy)phosphoryl]oxybutyl benzoate
CID 101266594

Frequently Asked Questions

What is the IUPAC name of hexyl 4-pyridin-2-ylbenzoate?
The IUPAC name of hexyl 4-pyridin-2-ylbenzoate (CID 132598707) is hexyl 4-pyridin-2-ylbenzoate.
What is the SMILES notation for hexyl 4-pyridin-2-ylbenzoate?
The canonical SMILES for hexyl 4-pyridin-2-ylbenzoate is CCCCCCOC(=O)c1ccc(-c2ccccn2)cc1.
What is the InChIKey of hexyl 4-pyridin-2-ylbenzoate?
The InChIKey is ORXNTVPVAGOPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-3-4-7-14-21-18(20)16-11-9-15(10-12-16)17-8-5-6-13-19-17/h5-6,8-13H,2-4,7,14H2,1H3.
What are the key properties of hexyl 4-pyridin-2-ylbenzoate?
hexyl 4-pyridin-2-ylbenzoate has a molecular weight of 283.37 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 4-pyridin-2-ylbenzoate is sourced from PubChem (CID 132598707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).