methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate

C17H19ClN2O2 — CID 23463013

IUPACmethyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCCCCCc1nc(Cl)c(C(=O)OC)cc1-c1ccncc1
InChIInChI=1S/C17H19ClN2O2/c1-3-4-5-6-15-13(12-7-9-19-10-8-12)11-14(16(18)20-15)17(21)22-2/h7-11H,3-6H2,1-2H3
InChIKeyJJKNOQXYBJJLEO-UHFFFAOYSA-N
MW318.80 g/mol
LogP4.32
Rot. Bonds6

About methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate

methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate (PubChem CID 23463013) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate
PubChem CID23463013
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Namemethyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate
SMILESCCCCCc1nc(Cl)c(C(=O)OC)cc1-c1ccncc1
InChIInChI=1S/C17H19ClN2O2/c1-3-4-5-6-15-13(12-7-9-19-10-8-12)11-14(16(18)20-15)17(21)22-2/h7-11H,3-6H2,1-2H3
InChIKeyJJKNOQXYBJJLEO-UHFFFAOYSA-N
XLogP4.32
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.32
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 methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate?
The IUPAC name of methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate (CID 23463013) is methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate.
What is the SMILES notation for methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate?
The canonical SMILES for methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate is CCCCCc1nc(Cl)c(C(=O)OC)cc1-c1ccncc1.
What is the InChIKey of methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate?
The InChIKey is JJKNOQXYBJJLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O2/c1-3-4-5-6-15-13(12-7-9-19-10-8-12)11-14(16(18)20-15)17(21)22-2/h7-11H,3-6H2,1-2H3.
What are the key properties of methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate?
methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate has a molecular weight of 318.80 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-6-pentyl-5-pyridin-4-ylpyridine-3-carboxylate is sourced from PubChem (CID 23463013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).