methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate

C16H10ClFN2O3 — CID 19088197

IUPACmethyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)c2cccc(Cl)c2c1=O
InChIInChI=1S/C16H10ClFN2O3/c1-23-16(22)14-15(21)13-11(17)3-2-4-12(13)20(19-14)10-7-5-9(18)6-8-10/h2-8H,1H3
InChIKeyVQKVSVAJYQRKMH-UHFFFAOYSA-N
MW332.72 g/mol
LogP2.96
Rot. Bonds2

About methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate

methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate (PubChem CID 19088197) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate
PubChem CID19088197
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Namemethyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate
SMILESCOC(=O)c1nn(-c2ccc(F)cc2)c2cccc(Cl)c2c1=O
InChIInChI=1S/C16H10ClFN2O3/c1-23-16(22)14-15(21)13-11(17)3-2-4-12(13)20(19-14)10-7-5-9(18)6-8-10/h2-8H,1H3
InChIKeyVQKVSVAJYQRKMH-UHFFFAOYSA-N
XLogP2.96
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate?
The IUPAC name of methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate (CID 19088197) is methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate?
The canonical SMILES for methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate is COC(=O)c1nn(-c2ccc(F)cc2)c2cccc(Cl)c2c1=O.
What is the InChIKey of methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate?
The InChIKey is VQKVSVAJYQRKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c1-23-16(22)14-15(21)13-11(17)3-2-4-12(13)20(19-14)10-7-5-9(18)6-8-10/h2-8H,1H3.
What are the key properties of methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate?
methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate has a molecular weight of 332.72 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-1-(4-fluorophenyl)-4-oxocinnoline-3-carboxylate is sourced from PubChem (CID 19088197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).