ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate

C17H14ClF2NO3 — CID 134363752

IUPACethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)C1CCc2c(-c3ccc(F)cc3F)cc(Cl)nc2O1
InChIInChI=1S/C17H14ClF2NO3/c1-2-23-17(22)14-6-5-11-12(8-15(18)21-16(11)24-14)10-4-3-9(19)7-13(10)20/h3-4,7-8,14H,2,5-6H2,1H3
InChIKeyXNQLZYLGVZNPBZ-UHFFFAOYSA-N
MW353.75 g/mol
LogP3.94
Rot. Bonds3

About ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate

ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate (PubChem CID 134363752) has the molecular formula C17H14ClF2NO3 and a molecular weight of 353.75 g/mol. Its IUPAC name is ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate
PubChem CID134363752
Molecular FormulaC17H14ClF2NO3
Molecular Weight353.75 g/mol
Exact Mass353.06
IUPAC Nameethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)C1CCc2c(-c3ccc(F)cc3F)cc(Cl)nc2O1
InChIInChI=1S/C17H14ClF2NO3/c1-2-23-17(22)14-6-5-11-12(8-15(18)21-16(11)24-14)10-4-3-9(19)7-13(10)20/h3-4,7-8,14H,2,5-6H2,1H3
InChIKeyXNQLZYLGVZNPBZ-UHFFFAOYSA-N
XLogP3.94
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.75
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate (CID 134363752) is ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate is CCOC(=O)C1CCc2c(-c3ccc(F)cc3F)cc(Cl)nc2O1.
What is the InChIKey of ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
The InChIKey is XNQLZYLGVZNPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3/c1-2-23-17(22)14-6-5-11-12(8-15(18)21-16(11)24-14)10-4-3-9(19)7-13(10)20/h3-4,7-8,14H,2,5-6H2,1H3.
What are the key properties of ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate has a molecular weight of 353.75 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-(2,4-difluorophenyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 134363752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).