5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid

C18H11F2N3O4 — CID 170149027

IUPAC5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
SMILESCC(F)(F)Oc1ccc(-n2nc(C(=O)O)c(=O)c3c(C#N)cccc32)cc1
InChIInChI=1S/C18H11F2N3O4/c1-18(19,20)27-12-7-5-11(6-8-12)23-13-4-2-3-10(9-21)14(13)16(24)15(22-23)17(25)26/h2-8H,1H3,(H,25,26)
InChIKeyHXKVSFXKTMTCCL-UHFFFAOYSA-N
MW371.30 g/mol
LogP2.95
Rot. Bonds4

About 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid

5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid (PubChem CID 170149027) has the molecular formula C18H11F2N3O4 and a molecular weight of 371.30 g/mol. Its IUPAC name is 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
PubChem CID170149027
Molecular FormulaC18H11F2N3O4
Molecular Weight371.30 g/mol
Exact Mass371.07
IUPAC Name5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid
SMILESCC(F)(F)Oc1ccc(-n2nc(C(=O)O)c(=O)c3c(C#N)cccc32)cc1
InChIInChI=1S/C18H11F2N3O4/c1-18(19,20)27-12-7-5-11(6-8-12)23-13-4-2-3-10(9-21)14(13)16(24)15(22-23)17(25)26/h2-8H,1H3,(H,25,26)
InChIKeyHXKVSFXKTMTCCL-UHFFFAOYSA-N
XLogP2.95
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.30
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-methoxy-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 14678557
methyl 5-acetyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 162356646
1-(4-fluorophenyl)-5-methylsulfonyl-4-oxocinnoline-3-carboxylic acid
CID 175393975
6-ethyl-5-ethylsulfinyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylic acid
CID 175394024
CID 70415811
CID 70415811
2,2-difluoroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856640
ethyl 4-oxo-5-(2,2,2-trifluoroethylsulfonyl)-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166855777
prop-2-enyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856241
2-chloroethyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 169015594
oxolan-3-yl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856618
heptyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856637
nonyl 5-methylsulfonyl-4-oxo-1-[4-(trifluoromethoxy)phenyl]cinnoline-3-carboxylate
CID 166856252

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid?
The IUPAC name of 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid (CID 170149027) is 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid.
What is the SMILES notation for 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid?
The canonical SMILES for 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid is CC(F)(F)Oc1ccc(-n2nc(C(=O)O)c(=O)c3c(C#N)cccc32)cc1.
What is the InChIKey of 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid?
The InChIKey is HXKVSFXKTMTCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3O4/c1-18(19,20)27-12-7-5-11(6-8-12)23-13-4-2-3-10(9-21)14(13)16(24)15(22-23)17(25)26/h2-8H,1H3,(H,25,26).
What are the key properties of 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid?
5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid has a molecular weight of 371.30 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[4-(1,1-difluoroethoxy)phenyl]-4-oxocinnoline-3-carboxylic acid is sourced from PubChem (CID 170149027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).