ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate

C28H21F4N3O6 — CID 15477574

IUPACethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2ccc(Oc3cc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c(F)cc3C#N)cc2c1
InChIInChI=1S/C28H21F4N3O6/c1-4-39-26(37)15(2)40-19-7-5-16-6-8-20(10-17(16)9-19)41-23-12-22(21(29)11-18(23)14-33)35-25(36)13-24(28(30,31)32)34(3)27(35)38/h5-13,15H,4H2,1-3H3
InChIKeyRZFCYZOSCPDLJW-UHFFFAOYSA-N
MW571.48 g/mol
LogP4.84
Rot. Bonds7

About ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate

ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate (PubChem CID 15477574) has the molecular formula C28H21F4N3O6 and a molecular weight of 571.48 g/mol. Its IUPAC name is ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate.

Molecular Properties

Compound Nameethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate
PubChem CID15477574
Molecular FormulaC28H21F4N3O6
Molecular Weight571.48 g/mol
Exact Mass571.14
IUPAC Nameethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate
SMILESCCOC(=O)C(C)Oc1ccc2ccc(Oc3cc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c(F)cc3C#N)cc2c1
InChIInChI=1S/C28H21F4N3O6/c1-4-39-26(37)15(2)40-19-7-5-16-6-8-20(10-17(16)9-19)41-23-12-22(21(29)11-18(23)14-33)35-25(36)13-24(28(30,31)32)34(3)27(35)38/h5-13,15H,4H2,1-3H3
InChIKeyRZFCYZOSCPDLJW-UHFFFAOYSA-N
XLogP4.84
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.48
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate?
The IUPAC name of ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate (CID 15477574) is ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate.
What is the SMILES notation for ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate?
The canonical SMILES for ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate is CCOC(=O)C(C)Oc1ccc2ccc(Oc3cc(-n4c(=O)cc(C(F)(F)F)n(C)c4=O)c(F)cc3C#N)cc2c1.
What is the InChIKey of ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate?
The InChIKey is RZFCYZOSCPDLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4N3O6/c1-4-39-26(37)15(2)40-19-7-5-16-6-8-20(10-17(16)9-19)41-23-12-22(21(29)11-18(23)14-33)35-25(36)13-24(28(30,31)32)34(3)27(35)38/h5-13,15H,4H2,1-3H3.
What are the key properties of ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate?
ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate has a molecular weight of 571.48 g/mol, XLogP of 4.84, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[2-cyano-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]naphthalen-2-yl]oxypropanoate is sourced from PubChem (CID 15477574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).