hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate

C18H21ClN2O2 — CID 23463005

IUPAChexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
SMILESCCCCCCOC(=O)c1cc(-c2ccnc(C)c2)cnc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-3-4-5-6-9-23-18(22)16-11-15(12-21-17(16)19)14-7-8-20-13(2)10-14/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyRXSSTVNABAMQPS-UHFFFAOYSA-N
MW332.83 g/mol
LogP4.84
Rot. Bonds7

About hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate

hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate (PubChem CID 23463005) has the molecular formula C18H21ClN2O2 and a molecular weight of 332.83 g/mol. Its IUPAC name is hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namehexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
PubChem CID23463005
Molecular FormulaC18H21ClN2O2
Molecular Weight332.83 g/mol
Exact Mass332.13
IUPAC Namehexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate
SMILESCCCCCCOC(=O)c1cc(-c2ccnc(C)c2)cnc1Cl
InChIInChI=1S/C18H21ClN2O2/c1-3-4-5-6-9-23-18(22)16-11-15(12-21-17(16)19)14-7-8-20-13(2)10-14/h7-8,10-12H,3-6,9H2,1-2H3
InChIKeyRXSSTVNABAMQPS-UHFFFAOYSA-N
XLogP4.84
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.83
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate (CID 23463005) is hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate is CCCCCCOC(=O)c1cc(-c2ccnc(C)c2)cnc1Cl.
What is the InChIKey of hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
The InChIKey is RXSSTVNABAMQPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O2/c1-3-4-5-6-9-23-18(22)16-11-15(12-21-17(16)19)14-7-8-20-13(2)10-14/h7-8,10-12H,3-6,9H2,1-2H3.
What are the key properties of hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate?
hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate has a molecular weight of 332.83 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl 2-chloro-5-(2-methyl-4-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 23463005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).