ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate

C18H12ClF3N2O4 — CID 15630320

IUPACethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2F)c2cccc(OC(F)F)c2c1=O
InChIInChI=1S/C18H12ClF3N2O4/c1-2-27-17(26)15-16(25)14-12(4-3-5-13(14)28-18(21)22)24(23-15)11-7-6-9(19)8-10(11)20/h3-8,18H,2H2,1H3
InChIKeyCHXJKSAJAQBFNH-UHFFFAOYSA-N
MW412.75 g/mol
LogP3.96
Rot. Bonds5

About ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate

ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate (PubChem CID 15630320) has the molecular formula C18H12ClF3N2O4 and a molecular weight of 412.75 g/mol. Its IUPAC name is ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate
PubChem CID15630320
Molecular FormulaC18H12ClF3N2O4
Molecular Weight412.75 g/mol
Exact Mass412.04
IUPAC Nameethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate
SMILESCCOC(=O)c1nn(-c2ccc(Cl)cc2F)c2cccc(OC(F)F)c2c1=O
InChIInChI=1S/C18H12ClF3N2O4/c1-2-27-17(26)15-16(25)14-12(4-3-5-13(14)28-18(21)22)24(23-15)11-7-6-9(19)8-10(11)20/h3-8,18H,2H2,1H3
InChIKeyCHXJKSAJAQBFNH-UHFFFAOYSA-N
XLogP3.96
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.75
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate?
The IUPAC name of ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate (CID 15630320) is ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate?
The canonical SMILES for ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate is CCOC(=O)c1nn(-c2ccc(Cl)cc2F)c2cccc(OC(F)F)c2c1=O.
What is the InChIKey of ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate?
The InChIKey is CHXJKSAJAQBFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF3N2O4/c1-2-27-17(26)15-16(25)14-12(4-3-5-13(14)28-18(21)22)24(23-15)11-7-6-9(19)8-10(11)20/h3-8,18H,2H2,1H3.
What are the key properties of ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate?
ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate has a molecular weight of 412.75 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-chloro-2-fluorophenyl)-5-(difluoromethoxy)-4-oxocinnoline-3-carboxylate is sourced from PubChem (CID 15630320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).