butyl 2-butoxy-5-chloropyridine-3-carboxylate

C14H20ClNO3 — CID 91664640

IUPACbutyl 2-butoxy-5-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(Cl)cnc1OCCCC
InChIInChI=1S/C14H20ClNO3/c1-3-5-7-18-13-12(9-11(15)10-16-13)14(17)19-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyRUTQLXUPFQDLQL-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.87
Rot. Bonds8

About butyl 2-butoxy-5-chloropyridine-3-carboxylate

butyl 2-butoxy-5-chloropyridine-3-carboxylate (PubChem CID 91664640) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is butyl 2-butoxy-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 2-butoxy-5-chloropyridine-3-carboxylate
PubChem CID91664640
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namebutyl 2-butoxy-5-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(Cl)cnc1OCCCC
InChIInChI=1S/C14H20ClNO3/c1-3-5-7-18-13-12(9-11(15)10-16-13)14(17)19-8-6-4-2/h9-10H,3-8H2,1-2H3
InChIKeyRUTQLXUPFQDLQL-UHFFFAOYSA-N
XLogP3.87
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.77
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexadecyl 2,5-dichlorobenzoate
CID 100931505
heptyl 2,5-dichloropyridine-4-carboxylate
CID 114929183
butyl 2-chloropyridine-3-carboxylate
CID 11310412
heptyl 5-chloro-2-fluorobenzoate
CID 63840188
hexyl 2-amino-5-chlorobenzoate
CID 63447328
dibutyl benzene-1,2-dicarboxylate
CID 69108201
diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
sodium 2-butoxycarbonylphenolate
CID 101317857
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
triheptyl 3,7,10-tripentoxytriphenylene-2,6,11-tricarboxylate
CID 101016396
2-O-(3-chlorophenyl) 1-O-octyl benzene-1,2-dicarboxylate
CID 6423413

Frequently Asked Questions

What is the IUPAC name of butyl 2-butoxy-5-chloropyridine-3-carboxylate?
The IUPAC name of butyl 2-butoxy-5-chloropyridine-3-carboxylate (CID 91664640) is butyl 2-butoxy-5-chloropyridine-3-carboxylate.
What is the SMILES notation for butyl 2-butoxy-5-chloropyridine-3-carboxylate?
The canonical SMILES for butyl 2-butoxy-5-chloropyridine-3-carboxylate is CCCCOC(=O)c1cc(Cl)cnc1OCCCC.
What is the InChIKey of butyl 2-butoxy-5-chloropyridine-3-carboxylate?
The InChIKey is RUTQLXUPFQDLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-5-7-18-13-12(9-11(15)10-16-13)14(17)19-8-6-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of butyl 2-butoxy-5-chloropyridine-3-carboxylate?
butyl 2-butoxy-5-chloropyridine-3-carboxylate has a molecular weight of 285.77 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-butoxy-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 91664640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).