butyl 4-butoxy-2-chloropyridine-3-carboxylate

C14H20ClNO3 — CID 122551404

IUPACbutyl 4-butoxy-2-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1c(OCCCC)ccnc1Cl
InChIInChI=1S/C14H20ClNO3/c1-3-5-9-18-11-7-8-16-13(15)12(11)14(17)19-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyJBHNVQVXDNGLER-UHFFFAOYSA-N
MW285.77 g/mol
LogP3.87
Rot. Bonds8

About butyl 4-butoxy-2-chloropyridine-3-carboxylate

butyl 4-butoxy-2-chloropyridine-3-carboxylate (PubChem CID 122551404) has the molecular formula C14H20ClNO3 and a molecular weight of 285.77 g/mol. Its IUPAC name is butyl 4-butoxy-2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-butoxy-2-chloropyridine-3-carboxylate
PubChem CID122551404
Molecular FormulaC14H20ClNO3
Molecular Weight285.77 g/mol
Exact Mass285.11
IUPAC Namebutyl 4-butoxy-2-chloropyridine-3-carboxylate
SMILESCCCCOC(=O)c1c(OCCCC)ccnc1Cl
InChIInChI=1S/C14H20ClNO3/c1-3-5-9-18-11-7-8-16-13(15)12(11)14(17)19-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3
InChIKeyJBHNVQVXDNGLER-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

butyl 2-chloropyridine-3-carboxylate
CID 11310412
butyl N-(2-chloro-4-formyl-3-pyridinyl)carbamate
CID 172552242
butyl 1,3-oxazole-2-carboxylate
CID 165359188
butyl 2-[[2-[(2-chloro-3-pyridinyl)amino]-2-oxoacetyl]amino]benzoate
CID 108514570
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
diethyl 4-(10-bromodecoxy)pyridine-2,3-dicarboxylate
CID 69296151
butyl 2-(dimethylamino)pyridine-4-carboxylate
CID 78968867
hexyl 2-butoxybenzoate
CID 70562326
butyl 2-octoxybenzoate
CID 50943104
butyl 2-nonoxybenzoate
CID 151830441
dibutyl benzene-1,2-dicarboxylate
CID 69108201

Frequently Asked Questions

What is the IUPAC name of butyl 4-butoxy-2-chloropyridine-3-carboxylate?
The IUPAC name of butyl 4-butoxy-2-chloropyridine-3-carboxylate (CID 122551404) is butyl 4-butoxy-2-chloropyridine-3-carboxylate.
What is the SMILES notation for butyl 4-butoxy-2-chloropyridine-3-carboxylate?
The canonical SMILES for butyl 4-butoxy-2-chloropyridine-3-carboxylate is CCCCOC(=O)c1c(OCCCC)ccnc1Cl.
What is the InChIKey of butyl 4-butoxy-2-chloropyridine-3-carboxylate?
The InChIKey is JBHNVQVXDNGLER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3/c1-3-5-9-18-11-7-8-16-13(15)12(11)14(17)19-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3.
What are the key properties of butyl 4-butoxy-2-chloropyridine-3-carboxylate?
butyl 4-butoxy-2-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 4-butoxy-2-chloropyridine-3-carboxylate is sourced from PubChem (CID 122551404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).