ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate

C22H18N4O9S — CID 22102889

IUPACethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(S(C)(=O)=O)nc(Oc2cc(C#N)cc(Oc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O9S/c1-3-32-18(27)13-33-20-19(26(28)29)21(25-22(24-20)36(2,30)31)35-17-10-14(12-23)9-16(11-17)34-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3
InChIKeyPPXSYVLDCFKPRK-UHFFFAOYSA-N
MW514.47 g/mol
LogP3.19
Rot. Bonds10

About ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate

ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate (PubChem CID 22102889) has the molecular formula C22H18N4O9S and a molecular weight of 514.47 g/mol. Its IUPAC name is ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
PubChem CID22102889
Molecular FormulaC22H18N4O9S
Molecular Weight514.47 g/mol
Exact Mass514.08
IUPAC Nameethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate
SMILESCCOC(=O)COc1nc(S(C)(=O)=O)nc(Oc2cc(C#N)cc(Oc3ccccc3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C22H18N4O9S/c1-3-32-18(27)13-33-20-19(26(28)29)21(25-22(24-20)36(2,30)31)35-17-10-14(12-23)9-16(11-17)34-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3
InChIKeyPPXSYVLDCFKPRK-UHFFFAOYSA-N
XLogP3.19
TPSA180.84 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.47
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate (CID 22102889) is ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate is CCOC(=O)COc1nc(S(C)(=O)=O)nc(Oc2cc(C#N)cc(Oc3ccccc3)c2)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
The InChIKey is PPXSYVLDCFKPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O9S/c1-3-32-18(27)13-33-20-19(26(28)29)21(25-22(24-20)36(2,30)31)35-17-10-14(12-23)9-16(11-17)34-15-7-5-4-6-8-15/h4-11H,3,13H2,1-2H3.
What are the key properties of ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate?
ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate has a molecular weight of 514.47 g/mol, XLogP of 3.19, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-cyano-5-phenoxyphenoxy)-2-methylsulfonyl-5-nitropyrimidin-4-yl]oxyacetate is sourced from PubChem (CID 22102889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).