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

C18H16ClF2NO3 — CID 134363705

IUPACethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)C1Oc2nc(Cl)cc(-c3ccc(F)cc3F)c2CC1C
InChIInChI=1S/C18H16ClF2NO3/c1-3-24-18(23)16-9(2)6-13-12(8-15(19)22-17(13)25-16)11-5-4-10(20)7-14(11)21/h4-5,7-9,16H,3,6H2,1-2H3
InChIKeyYPGBAMMBMSTODB-UHFFFAOYSA-N
MW367.78 g/mol
LogP4.18
Rot. Bonds3

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

ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate (PubChem CID 134363705) has the molecular formula C18H16ClF2NO3 and a molecular weight of 367.78 g/mol. Its IUPAC name is ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate
PubChem CID134363705
Molecular FormulaC18H16ClF2NO3
Molecular Weight367.78 g/mol
Exact Mass367.08
IUPAC Nameethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate
SMILESCCOC(=O)C1Oc2nc(Cl)cc(-c3ccc(F)cc3F)c2CC1C
InChIInChI=1S/C18H16ClF2NO3/c1-3-24-18(23)16-9(2)6-13-12(8-15(19)22-17(13)25-16)11-5-4-10(20)7-14(11)21/h4-5,7-9,16H,3,6H2,1-2H3
InChIKeyYPGBAMMBMSTODB-UHFFFAOYSA-N
XLogP4.18
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.78
LogP ≤ 54.18
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-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
The IUPAC name of ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate (CID 134363705) is ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-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-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate is CCOC(=O)C1Oc2nc(Cl)cc(-c3ccc(F)cc3F)c2CC1C.
What is the InChIKey of ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
The InChIKey is YPGBAMMBMSTODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2NO3/c1-3-24-18(23)16-9(2)6-13-12(8-15(19)22-17(13)25-16)11-5-4-10(20)7-14(11)21/h4-5,7-9,16H,3,6H2,1-2H3.
What are the key properties of ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate?
ethyl 7-chloro-5-(2,4-difluorophenyl)-3-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate has a molecular weight of 367.78 g/mol, XLogP of 4.18, 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-methyl-3,4-dihydro-2H-pyrano[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 134363705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).