CID 69410455

C21H15ClFN4Na2O6P — CID 69410455

IUPAC—
SMILESCc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COP(=O)(O)O)c1=O.[Na].[Na]
InChIInChI=1S/C21H15ClFN4O6P.2Na/c1-12-4-16(26-27(21(12)28)11-32-34(29,30)31)8-15-2-3-18(22)20(19(15)23)33-17-6-13(9-24)5-14(7-17)10-25;;/h2-7H,8,11H2,1H3,(H2,29,30,31);;
InChIKeyROGVURGDYQQYAW-UHFFFAOYSA-N
MW550.78 g/mol
LogP2.78
Rot. Bonds7

About CID 69410455

CID 69410455 (PubChem CID 69410455) has the molecular formula C21H15ClFN4Na2O6P and a molecular weight of 550.78 g/mol.

Molecular Properties

Compound NameCID 69410455
PubChem CID69410455
Molecular FormulaC21H15ClFN4Na2O6P
Molecular Weight550.78 g/mol
Exact Mass550.02
IUPAC Name—
SMILESCc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COP(=O)(O)O)c1=O.[Na].[Na]
InChIInChI=1S/C21H15ClFN4O6P.2Na/c1-12-4-16(26-27(21(12)28)11-32-34(29,30)31)8-15-2-3-18(22)20(19(15)23)33-17-6-13(9-24)5-14(7-17)10-25;;/h2-7H,8,11H2,1H3,(H2,29,30,31);;
InChIKeyROGVURGDYQQYAW-UHFFFAOYSA-N
XLogP2.78
TPSA158.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.78
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl] butanedioate
CID 87872812
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976092
4-[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobut-2-enoic acid
CID 73159042
4-[[3-[[4-chloro-3-(3-cyano-5-fluorophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methoxy]-4-oxobutanoic acid
CID 11976317
[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-5-methyl-6-oxopyridazin-1-yl]methyl pyridine-3-carboxylate
CID 44571561
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile
CID 58981767
5-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]benzene-1,3-dicarbonitrile
CID 11372828
3-[6-chloro-2-fluoro-3-[[1-(hydroxymethyl)-5-methyl-6-oxopyridazin-3-yl]methyl]phenoxy]-5-isocyanobenzonitrile;3-[6-chloro-2-fluoro-3-[(5-methyl-6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-isocyanobenzonitrile;iodide
CID 160823279
bis[[3-[[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]methyl] butanedioate
CID 87792171
3-[6-chloro-2-fluoro-3-[(6-oxo-1H-pyridazin-3-yl)methyl]phenoxy]-5-methylbenzonitrile
CID 18440033
ethyl 2-[4-chloro-3-(3,5-dicyanophenoxy)-2-fluorophenyl]acetate
CID 66999191
3-[3-[[4-chloro-3-(3-chloro-5-cyanophenoxy)-2-fluorophenyl]methyl]-4-methyl-5-oxo-1,2,4-triazol-1-yl]propanoic acid
CID 172797831

Frequently Asked Questions

What is the IUPAC name of CID 69410455?
The IUPAC name of CID 69410455 (CID 69410455) is not available.
What is the SMILES notation for CID 69410455?
The canonical SMILES for CID 69410455 is Cc1cc(Cc2ccc(Cl)c(Oc3cc(C#N)cc(C#N)c3)c2F)nn(COP(=O)(O)O)c1=O.[Na].[Na].
What is the InChIKey of CID 69410455?
The InChIKey is ROGVURGDYQQYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN4O6P.2Na/c1-12-4-16(26-27(21(12)28)11-32-34(29,30)31)8-15-2-3-18(22)20(19(15)23)33-17-6-13(9-24)5-14(7-17)10-25;;/h2-7H,8,11H2,1H3,(H2,29,30,31);;.
What are the key properties of CID 69410455?
CID 69410455 has a molecular weight of 550.78 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69410455 is sourced from PubChem (CID 69410455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).