ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

C19H14ClF3N2O5 — CID 163378751

IUPACethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3cnc4c(c3)OC(F)(F)O4)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H14ClF3N2O5/c1-3-27-17(26)18(2)7-14(25-30-18)11-5-10(13(21)6-12(11)20)9-4-15-16(24-8-9)29-19(22,23)28-15/h4-6,8H,3,7H2,1-2H3
InChIKeyBDYRQBNLVUHBLV-UHFFFAOYSA-N
MW442.78 g/mol
LogP4.31
Rot. Bonds4

About ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate

ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 163378751) has the molecular formula C19H14ClF3N2O5 and a molecular weight of 442.78 g/mol. Its IUPAC name is ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
PubChem CID163378751
Molecular FormulaC19H14ClF3N2O5
Molecular Weight442.78 g/mol
Exact Mass442.05
IUPAC Nameethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1(C)CC(c2cc(-c3cnc4c(c3)OC(F)(F)O4)c(F)cc2Cl)=NO1
InChIInChI=1S/C19H14ClF3N2O5/c1-3-27-17(26)18(2)7-14(25-30-18)11-5-10(13(21)6-12(11)20)9-4-15-16(24-8-9)29-19(22,23)28-15/h4-6,8H,3,7H2,1-2H3
InChIKeyBDYRQBNLVUHBLV-UHFFFAOYSA-N
XLogP4.31
TPSA79.24 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 163378751) is ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)C1(C)CC(c2cc(-c3cnc4c(c3)OC(F)(F)O4)c(F)cc2Cl)=NO1.
What is the InChIKey of ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
The InChIKey is BDYRQBNLVUHBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF3N2O5/c1-3-27-17(26)18(2)7-14(25-30-18)11-5-10(13(21)6-12(11)20)9-4-15-16(24-8-9)29-19(22,23)28-15/h4-6,8H,3,7H2,1-2H3.
What are the key properties of ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate?
ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 442.78 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-chloro-5-(2,2-difluoro-[1,3]dioxolo[4,5-b]pyridin-6-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 163378751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).